4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol

C43H82O — CID 172729021

IUPAC4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCCCCCCC1C=C(C)C=CC1(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-40-41(3)37-39-43(42,44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39-40,42,44H,4-36,38H2,1-3H3
InChIKeyHNRXIONJEBZKPJ-UHFFFAOYSA-N
MW615.13 g/mol
LogP15.15
Rot. Bonds34

About 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol

4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol (PubChem CID 172729021) has the molecular formula C43H82O and a molecular weight of 615.13 g/mol. Its IUPAC name is 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
PubChem CID172729021
Molecular FormulaC43H82O
Molecular Weight615.13 g/mol
Exact Mass614.64
IUPAC Name4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCCCCCCC1C=C(C)C=CC1(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-40-41(3)37-39-43(42,44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39-40,42,44H,4-36,38H2,1-3H3
InChIKeyHNRXIONJEBZKPJ-UHFFFAOYSA-N
XLogP15.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 515.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4,5,6-tetra(tridecyl)cyclohexa-2,4-dien-1-ol
CID 175425694
6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol
CID 175818096
4-dodecyl-2,3,6-trimethylcyclohexa-1,5-diene-1,4-diol
CID 139601382
6-(aminomethyl)-1,4-dimethylcyclohexa-2,4-dien-1-ol
CID 70419112
1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
cis-(1S,2S)-1,2-dihexylcyclopropan-1-ol
CID 14921306
1,3-dihexylcyclopropene
CID 22621674
1-heptyl-3-hexyl-5-(2-hydroxyethyl)-2-trimethylsilylcyclopenta-2,4-dien-1-ol
CID 101018809
6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 19013887
4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid
CID 88645264
1-methyl-1,2-dioctyl-2H-anthracene
CID 159077305

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol (CID 172729021) is 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol is CCCCCCCCCCCCCCCCCCC1C=C(C)C=CC1(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol?
The InChIKey is HNRXIONJEBZKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-40-41(3)37-39-43(42,44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37,39-40,42,44H,4-36,38H2,1-3H3.
What are the key properties of 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol?
4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol has a molecular weight of 615.13 g/mol, XLogP of 15.15, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 172729021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).