ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene

C62H104O3 — CID 159192709

IUPACethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene
SMILESCC.CC.CC.CC(C)Cc1ccc2ccccc2c1.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccc1.CCCOCCC(C)C.CCCOCCOCCC(C)C
InChIInChI=1S/2C14H16.C10H22O2.C10H14.C8H18O.3C2H6/c1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-11(2)9-12-7-8-13-5-3-4-6-14(13)10-12;1-4-6-11-8-9-12-7-5-10(2)3;1-9(2)8-10-6-4-3-5-7-10;1-4-6-9-7-5-8(2)3;3*1-2/h3-9,11H,10H2,1-2H3;3-8,10-11H,9H2,1-2H3;10H,4-9H2,1-3H3;3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;3*1-2H3
InChIKeyKOHDRHNTASCKCP-UHFFFAOYSA-N
MW897.51 g/mol
LogP18.98
Rot. Bonds19

About ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene

ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene (PubChem CID 159192709) has the molecular formula C62H104O3 and a molecular weight of 897.51 g/mol. Its IUPAC name is ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene.

Molecular Properties

Compound Nameethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene
PubChem CID159192709
Molecular FormulaC62H104O3
Molecular Weight897.51 g/mol
Exact Mass896.80
IUPAC Nameethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene
SMILESCC.CC.CC.CC(C)Cc1ccc2ccccc2c1.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccc1.CCCOCCC(C)C.CCCOCCOCCC(C)C
InChIInChI=1S/2C14H16.C10H22O2.C10H14.C8H18O.3C2H6/c1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-11(2)9-12-7-8-13-5-3-4-6-14(13)10-12;1-4-6-11-8-9-12-7-5-10(2)3;1-9(2)8-10-6-4-3-5-7-10;1-4-6-9-7-5-8(2)3;3*1-2/h3-9,11H,10H2,1-2H3;3-8,10-11H,9H2,1-2H3;10H,4-9H2,1-3H3;3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;3*1-2H3
InChIKeyKOHDRHNTASCKCP-UHFFFAOYSA-N
XLogP18.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.51
LogP ≤ 518.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(butoxymethyl)naphthalene;2-(butoxymethyl)naphthalene
CID 91406926
1-(4-fluorophenyl)-2-methylpropan-1-one;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene;2-propan-2-ylnaphthalene
CID 159254072
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
ethylbenzene;3-methyl-1-(3-methylbutoxy)butane
CID 67286495
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
1-[2-(1-phenylpropan-2-yl)hexyl]naphthalene
CID 91421580
1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol
CID 158346867
1-phenyl-4-propoxybutan-2-ol
CID 105076516
ethane;2-methylpropylbenzene
CID 162200929
1,2-bis(3-methylbutyl)benzene;1,4-bis(2-methylpropyl)benzene;1-butyl-2-(2-methylpropyl)benzene;bis(1-(3-methylbutyl)-3-(2-methylpropyl)benzene);bis(1-(3-methylbutyl)-4-propan-2-ylbenzene);1-(4-methylpentyl)-2-(2-methylpropyl)benzene;1-(4-methylpentyl)-3-propan-2-ylbenzene
CID 161234989
4-(2-methoxyethoxy)-1-naphthalen-1-ylbutan-2-amine
CID 102927867
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene?
The IUPAC name of ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene (CID 159192709) is ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene.
What is the SMILES notation for ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene?
The canonical SMILES for ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene is CC.CC.CC.CC(C)Cc1ccc2ccccc2c1.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccc1.CCCOCCC(C)C.CCCOCCOCCC(C)C.
What is the InChIKey of ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene?
The InChIKey is KOHDRHNTASCKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.C10H22O2.C10H14.C8H18O.3C2H6/c1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-11(2)9-12-7-8-13-5-3-4-6-14(13)10-12;1-4-6-11-8-9-12-7-5-10(2)3;1-9(2)8-10-6-4-3-5-7-10;1-4-6-9-7-5-8(2)3;3*1-2/h3-9,11H,10H2,1-2H3;3-8,10-11H,9H2,1-2H3;10H,4-9H2,1-3H3;3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;3*1-2H3.
What are the key properties of ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene?
ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene has a molecular weight of 897.51 g/mol, XLogP of 18.98, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene is sourced from PubChem (CID 159192709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).