8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol

C36H70O6 — CID 91189495

IUPAC8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
SMILESCCCCCCCC1C(CCCCCCCC(=O)O)CCC(CCCCCC)C1CCCCCCCC(=O)O.OCO
InChIInChI=1S/C35H66O4.CH4O2/c1-3-5-7-11-18-24-32-31(23-17-12-9-14-20-26-34(36)37)29-28-30(22-16-8-6-4-2)33(32)25-19-13-10-15-21-27-35(38)39;2-1-3/h30-33H,3-29H2,1-2H3,(H,36,37)(H,38,39);2-3H,1H2
InChIKeyNNZQGJMMRAQDKQ-UHFFFAOYSA-N
MW598.95 g/mol
LogP10.14
Rot. Bonds27

About 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol

8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol (PubChem CID 91189495) has the molecular formula C36H70O6 and a molecular weight of 598.95 g/mol. Its IUPAC name is 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol.

Molecular Properties

Compound Name8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
PubChem CID91189495
Molecular FormulaC36H70O6
Molecular Weight598.95 g/mol
Exact Mass598.52
IUPAC Name8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
SMILESCCCCCCCC1C(CCCCCCCC(=O)O)CCC(CCCCCC)C1CCCCCCCC(=O)O.OCO
InChIInChI=1S/C35H66O4.CH4O2/c1-3-5-7-11-18-24-32-31(23-17-12-9-14-20-26-34(36)37)29-28-30(22-16-8-6-4-2)33(32)25-19-13-10-15-21-27-35(38)39;2-1-3/h30-33H,3-29H2,1-2H3,(H,36,37)(H,38,39);2-3H,1H2
InChIKeyNNZQGJMMRAQDKQ-UHFFFAOYSA-N
XLogP10.14
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol with MolForge

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Related Compounds

8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
CID 20626771
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
butane;bis(dodecanoic acid)
CID 173065671
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
4-[2-(3-carboxypropyl)-6-methyl-3-propylcyclohexyl]butanoic acid
CID 151687641
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
CID 153430167
dodecanoic acid
CID 158187269
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol?
The IUPAC name of 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol (CID 91189495) is 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol.
What is the SMILES notation for 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol?
The canonical SMILES for 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol is CCCCCCCC1C(CCCCCCCC(=O)O)CCC(CCCCCC)C1CCCCCCCC(=O)O.OCO.
What is the InChIKey of 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol?
The InChIKey is NNZQGJMMRAQDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O4.CH4O2/c1-3-5-7-11-18-24-32-31(23-17-12-9-14-20-26-34(36)37)29-28-30(22-16-8-6-4-2)33(32)25-19-13-10-15-21-27-35(38)39;2-1-3/h30-33H,3-29H2,1-2H3,(H,36,37)(H,38,39);2-3H,1H2.
What are the key properties of 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol?
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol has a molecular weight of 598.95 g/mol, XLogP of 10.14, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol is sourced from PubChem (CID 91189495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).