4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol

C24H40O2 — CID 170103789

IUPAC4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
SMILESCC(C)(C)CCCCCc1cc(CCCCCC2(C)CC2)c(O)cc1O
InChIInChI=1S/C24H40O2/c1-23(2,3)13-9-5-7-11-19-17-20(22(26)18-21(19)25)12-8-6-10-14-24(4)15-16-24/h17-18,25-26H,5-16H2,1-4H3
InChIKeyRXJWWNZOZNKCQJ-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.15
Rot. Bonds11

About 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol

4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol (PubChem CID 170103789) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
PubChem CID170103789
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
SMILESCC(C)(C)CCCCCc1cc(CCCCCC2(C)CC2)c(O)cc1O
InChIInChI=1S/C24H40O2/c1-23(2,3)13-9-5-7-11-19-17-20(22(26)18-21(19)25)12-8-6-10-14-24(4)15-16-24/h17-18,25-26H,5-16H2,1-4H3
InChIKeyRXJWWNZOZNKCQJ-UHFFFAOYSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595052
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
4-(5,5-dimethylhexyl)-6-[4-(1-ethylcyclopropyl)butyl]benzene-1,3-diol
CID 170105204
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
CID 170103904
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol?
The IUPAC name of 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol (CID 170103789) is 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol.
What is the SMILES notation for 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol?
The canonical SMILES for 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol is CC(C)(C)CCCCCc1cc(CCCCCC2(C)CC2)c(O)cc1O.
What is the InChIKey of 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol?
The InChIKey is RXJWWNZOZNKCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-23(2,3)13-9-5-7-11-19-17-20(22(26)18-21(19)25)12-8-6-10-14-24(4)15-16-24/h17-18,25-26H,5-16H2,1-4H3.
What are the key properties of 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol?
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol has a molecular weight of 360.58 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol is sourced from PubChem (CID 170103789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).