ethane;1-(3-methylbutoxy)-3-propoxybenzene

C16H28O2 — CID 170603501

IUPACethane;1-(3-methylbutoxy)-3-propoxybenzene
SMILESCC.CCCOc1cccc(OCCC(C)C)c1
InChIInChI=1S/C14H22O2.C2H6/c1-4-9-15-13-6-5-7-14(11-13)16-10-8-12(2)3;1-2/h5-7,11-12H,4,8-10H2,1-3H3;1-2H3
InChIKeyZUQBQUWZHSVEPH-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.93
Rot. Bonds7

About ethane;1-(3-methylbutoxy)-3-propoxybenzene

ethane;1-(3-methylbutoxy)-3-propoxybenzene (PubChem CID 170603501) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethane;1-(3-methylbutoxy)-3-propoxybenzene.

Molecular Properties

Compound Nameethane;1-(3-methylbutoxy)-3-propoxybenzene
PubChem CID170603501
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethane;1-(3-methylbutoxy)-3-propoxybenzene
SMILESCC.CCCOc1cccc(OCCC(C)C)c1
InChIInChI=1S/C14H22O2.C2H6/c1-4-9-15-13-6-5-7-14(11-13)16-10-8-12(2)3;1-2/h5-7,11-12H,4,8-10H2,1-3H3;1-2H3
InChIKeyZUQBQUWZHSVEPH-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-methylbutoxy)phenoxy]ethanamine
CID 25256004
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
1-(chloromethyl)-3-(3-methylbutoxy)benzene
CID 28530201
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
3-(3-methylbutoxy)-N-(3-propoxyphenyl)benzamide
CID 17096779
3-(3-methylbutoxy)-N-(4-propoxyphenyl)benzamide
CID 4981769
3-methyl-1-(3-propoxyphenoxy)butan-2-ol
CID 69097462
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571
N-heptan-2-yl-3-propoxyaniline
CID 43693607

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methylbutoxy)-3-propoxybenzene?
The IUPAC name of ethane;1-(3-methylbutoxy)-3-propoxybenzene (CID 170603501) is ethane;1-(3-methylbutoxy)-3-propoxybenzene.
What is the SMILES notation for ethane;1-(3-methylbutoxy)-3-propoxybenzene?
The canonical SMILES for ethane;1-(3-methylbutoxy)-3-propoxybenzene is CC.CCCOc1cccc(OCCC(C)C)c1.
What is the InChIKey of ethane;1-(3-methylbutoxy)-3-propoxybenzene?
The InChIKey is ZUQBQUWZHSVEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C2H6/c1-4-9-15-13-6-5-7-14(11-13)16-10-8-12(2)3;1-2/h5-7,11-12H,4,8-10H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(3-methylbutoxy)-3-propoxybenzene?
ethane;1-(3-methylbutoxy)-3-propoxybenzene has a molecular weight of 252.40 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methylbutoxy)-3-propoxybenzene is sourced from PubChem (CID 170603501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).