ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane

C20H38O — CID 145227676

IUPACethane;1-ethyl-3-hexoxy-2-methylbenzene;propane
SMILESCC.CCC.CCCCCCOc1cccc(CC)c1C
InChIInChI=1S/C15H24O.C3H8.C2H6/c1-4-6-7-8-12-16-15-11-9-10-14(5-2)13(15)3;1-3-2;1-2/h9-11H,4-8,12H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyCFHNEDYCXRCJIP-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.96
Rot. Bonds7

About ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane

ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane (PubChem CID 145227676) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane.

Molecular Properties

Compound Nameethane;1-ethyl-3-hexoxy-2-methylbenzene;propane
PubChem CID145227676
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Nameethane;1-ethyl-3-hexoxy-2-methylbenzene;propane
SMILESCC.CCC.CCCCCCOc1cccc(CC)c1C
InChIInChI=1S/C15H24O.C3H8.C2H6/c1-4-6-7-8-12-16-15-11-9-10-14(5-2)13(15)3;1-3-2;1-2/h9-11H,4-8,12H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyCFHNEDYCXRCJIP-UHFFFAOYSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-heptoxybenzene
CID 22723794
1,3-dibutoxy-2-methylbenzene
CID 14475066
3-hexoxy-2-methylbenzoic acid
CID 82826739
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
1,2,3-trihexadecoxybenzene
CID 15518170
1,2,3-tridodecoxybenzene
CID 11308140
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane?
The IUPAC name of ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane (CID 145227676) is ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane.
What is the SMILES notation for ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane?
The canonical SMILES for ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane is CC.CCC.CCCCCCOc1cccc(CC)c1C.
What is the InChIKey of ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane?
The InChIKey is CFHNEDYCXRCJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C3H8.C2H6/c1-4-6-7-8-12-16-15-11-9-10-14(5-2)13(15)3;1-3-2;1-2/h9-11H,4-8,12H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane?
ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane has a molecular weight of 294.52 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane is sourced from PubChem (CID 145227676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).