4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol

C26H44O — CID 170103963

IUPAC4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
SMILESCC(C)(C)CCCCCCc1ccc(O)cc1CCCCCCC1(C)CC1
InChIInChI=1S/C26H44O/c1-25(2,3)17-11-7-5-9-13-22-15-16-24(27)21-23(22)14-10-6-8-12-18-26(4)19-20-26/h15-16,21,27H,5-14,17-20H2,1-4H3
InChIKeySGNIUOCACAZBHL-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.22
Rot. Bonds13

About 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol

4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol (PubChem CID 170103963) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol.

Molecular Properties

Compound Name4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
PubChem CID170103963
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
SMILESCC(C)(C)CCCCCCc1ccc(O)cc1CCCCCCC1(C)CC1
InChIInChI=1S/C26H44O/c1-25(2,3)17-11-7-5-9-13-22-15-16-24(27)21-23(22)14-10-6-8-12-18-26(4)19-20-26/h15-16,21,27H,5-14,17-20H2,1-4H3
InChIKeySGNIUOCACAZBHL-UHFFFAOYSA-N
XLogP8.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.22
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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Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol?
The IUPAC name of 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol (CID 170103963) is 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol.
What is the SMILES notation for 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol?
The canonical SMILES for 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol is CC(C)(C)CCCCCCc1ccc(O)cc1CCCCCCC1(C)CC1.
What is the InChIKey of 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol?
The InChIKey is SGNIUOCACAZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-25(2,3)17-11-7-5-9-13-22-15-16-24(27)21-23(22)14-10-6-8-12-18-26(4)19-20-26/h15-16,21,27H,5-14,17-20H2,1-4H3.
What are the key properties of 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol?
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol has a molecular weight of 372.64 g/mol, XLogP of 8.22, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol is sourced from PubChem (CID 170103963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).