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

C26H42O2 — CID 159978702

IUPAC[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
SMILESCc1cc(CCCCCC2(OC=O)CC2)cc(CCCCCC(C)(C)C)c1C
InChIInChI=1S/C26H42O2/c1-21-18-23(12-8-6-11-15-26(16-17-26)28-20-27)19-24(22(21)2)13-9-7-10-14-25(3,4)5/h18-20H,6-17H2,1-5H3
InChIKeyJPHSCAIQWZPTFP-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.26
Rot. Bonds13

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

[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate (PubChem CID 159978702) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
PubChem CID159978702
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
SMILESCc1cc(CCCCCC2(OC=O)CC2)cc(CCCCCC(C)(C)C)c1C
InChIInChI=1S/C26H42O2/c1-21-18-23(12-8-6-11-15-26(16-17-26)28-20-27)19-24(22(21)2)13-9-7-10-14-25(3,4)5/h18-20H,6-17H2,1-5H3
InChIKeyJPHSCAIQWZPTFP-UHFFFAOYSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
CID 159049236
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
CID 160999969
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596629
[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158438013
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097

Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate?
The IUPAC name of [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate (CID 159978702) is [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate.
What is the SMILES notation for [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate?
The canonical SMILES for [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate is Cc1cc(CCCCCC2(OC=O)CC2)cc(CCCCCC(C)(C)C)c1C.
What is the InChIKey of [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate?
The InChIKey is JPHSCAIQWZPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-21-18-23(12-8-6-11-15-26(16-17-26)28-20-27)19-24(22(21)2)13-9-7-10-14-25(3,4)5/h18-20H,6-17H2,1-5H3.
What are the key properties of [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate?
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate has a molecular weight of 386.62 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate is sourced from PubChem (CID 159978702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).