[1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane

C32H62O — CID 123896440

IUPAC[1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane
SMILESCCCC(OC1C(C)CC(C(C)(CCC)CCC)CC1(C)C1CCCCCCC1)C(C)CC
InChIInChI=1S/C32H62O/c1-9-18-29(25(5)12-4)33-30-26(6)23-28(31(7,21-10-2)22-11-3)24-32(30,8)27-19-16-14-13-15-17-20-27/h25-30H,9-24H2,1-8H3
InChIKeyBQJVZHLQIKMTSI-UHFFFAOYSA-N
MW462.85 g/mol
LogP10.61
Rot. Bonds12

About [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane

[1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane (PubChem CID 123896440) has the molecular formula C32H62O and a molecular weight of 462.85 g/mol. Its IUPAC name is [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane.

Molecular Properties

Compound Name[1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane
PubChem CID123896440
Molecular FormulaC32H62O
Molecular Weight462.85 g/mol
Exact Mass462.48
IUPAC Name[1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane
SMILESCCCC(OC1C(C)CC(C(C)(CCC)CCC)CC1(C)C1CCCCCCC1)C(C)CC
InChIInChI=1S/C32H62O/c1-9-18-29(25(5)12-4)33-30-26(6)23-28(31(7,21-10-2)22-11-3)24-32(30,8)27-19-16-14-13-15-17-20-27/h25-30H,9-24H2,1-8H3
InChIKeyBQJVZHLQIKMTSI-UHFFFAOYSA-N
XLogP10.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylheptan-4-yloxysilane
CID 173078778
2-butan-2-yl-1-(1,1-dicyclohexylethoxy)-3-methylhexan-1-ol
CID 163717104
1,1-bis(tert-butylperoxy)butylcyclohexane
CID 154350036
(1R)-1,2-dimethylcyclopentane;(3R)-1,3-dimethylcyclopentane;2,2-dimethylpentane;bis(2,3-dimethylpentane);bis(3,3-dimethylpentane);3-ethylpentane;methylcyclohexane;bis(3-methylhexane);bis(2,2,3-trimethylbutane)
CID 158686402
4-[2-(4-hydroxy-3-methylcyclohexyl)pentan-2-yl]-2-methylcyclohexan-1-ol
CID 139825054
2-(3,4-dimethylcyclopentyl)-2-methyladamantane;1-(3,4-dimethylcyclopentyl)-1-methylcyclohexane;1,2-dimethyl-4-(2-methylpentan-2-yl)cyclopentane;1-(2,4-dimethylpentan-2-yl)-3-methylcyclopentane;2-methyl-2-(3-methylcyclopentyl)adamantane;1-methyl-1-(3-methylcyclopentyl)cyclohexane;1-methyl-3-(2-methylpentan-2-yl)cyclopentane
CID 162289952
(1-chloro-2-methylbutyl)cycloheptane
CID 130480756
1-cyclopentyl-4-methylhexan-3-ol
CID 115823411
1,8a-dimethyl-2-(2-methylhexan-3-yl)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 177226613
(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 148919156
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
2,5-dimethylhexane;bis(2,2-dimethylpentane);2,4-dimethylpentane;(3S)-2,3-dimethylpentane;heptane;methylcyclopentane;2-methylhexane;3-methylhexane;(3R)-3-methylhexane;2,2,3-trimethylbutane
CID 158558499

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane?
The IUPAC name of [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane (CID 123896440) is [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane.
What is the SMILES notation for [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane?
The canonical SMILES for [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane is CCCC(OC1C(C)CC(C(C)(CCC)CCC)CC1(C)C1CCCCCCC1)C(C)CC.
What is the InChIKey of [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane?
The InChIKey is BQJVZHLQIKMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O/c1-9-18-29(25(5)12-4)33-30-26(6)23-28(31(7,21-10-2)22-11-3)24-32(30,8)27-19-16-14-13-15-17-20-27/h25-30H,9-24H2,1-8H3.
What are the key properties of [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane?
[1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane has a molecular weight of 462.85 g/mol, XLogP of 10.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(4-methylheptan-4-yl)-2-(3-methylheptan-4-yloxy)cyclohexyl]cyclooctane is sourced from PubChem (CID 123896440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).