[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate

C24H38O3 — CID 162183015

IUPAC[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
SMILESCC(C)(C)CCCCCc1ccc(CCCCCC2(OC=O)CC2)cc1O
InChIInChI=1S/C24H38O3/c1-23(2,3)14-8-5-7-11-21-13-12-20(18-22(21)26)10-6-4-9-15-24(16-17-24)27-19-25/h12-13,18-19,26H,4-11,14-17H2,1-3H3
InChIKeyMIFWBIWIXFZCNS-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.35
Rot. Bonds13

About [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate

[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate (PubChem CID 162183015) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
PubChem CID162183015
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
SMILESCC(C)(C)CCCCCc1ccc(CCCCCC2(OC=O)CC2)cc1O
InChIInChI=1S/C24H38O3/c1-23(2,3)14-8-5-7-11-21-13-12-20(18-22(21)26)10-6-4-9-15-24(16-17-24)27-19-25/h12-13,18-19,26H,4-11,14-17H2,1-3H3
InChIKeyMIFWBIWIXFZCNS-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702
[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
CID 160999969
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816
[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
CID 159049236
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate?
The IUPAC name of [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate (CID 162183015) is [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate.
What is the SMILES notation for [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate?
The canonical SMILES for [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate is CC(C)(C)CCCCCc1ccc(CCCCCC2(OC=O)CC2)cc1O.
What is the InChIKey of [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate?
The InChIKey is MIFWBIWIXFZCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-23(2,3)14-8-5-7-11-21-13-12-20(18-22(21)26)10-6-4-9-15-24(16-17-24)27-19-25/h12-13,18-19,26H,4-11,14-17H2,1-3H3.
What are the key properties of [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate?
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate has a molecular weight of 374.57 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate is sourced from PubChem (CID 162183015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).