[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate

C26H42O3 — CID 158464466

IUPAC[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
SMILESCC(C)(C)CCCCCCc1cc(CCCCCCC2(OC=O)CC2)ccc1O
InChIInChI=1S/C26H42O3/c1-25(2,3)16-10-6-5-9-13-23-20-22(14-15-24(23)28)12-8-4-7-11-17-26(18-19-26)29-21-27/h14-15,20-21,28H,4-13,16-19H2,1-3H3
InChIKeyCXQAWXOEODPSKP-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.13
Rot. Bonds15

About [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate

[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate (PubChem CID 158464466) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
PubChem CID158464466
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
SMILESCC(C)(C)CCCCCCc1cc(CCCCCCC2(OC=O)CC2)ccc1O
InChIInChI=1S/C26H42O3/c1-25(2,3)16-10-6-5-9-13-23-20-22(14-15-24(23)28)12-8-4-7-11-17-26(18-19-26)29-21-27/h14-15,20-21,28H,4-13,16-19H2,1-3H3
InChIKeyCXQAWXOEODPSKP-UHFFFAOYSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.13
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-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
[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
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
CID 159049236
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816

Frequently Asked Questions

What is the IUPAC name of [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate?
The IUPAC name of [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate (CID 158464466) is [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate.
What is the SMILES notation for [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate?
The canonical SMILES for [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate is CC(C)(C)CCCCCCc1cc(CCCCCCC2(OC=O)CC2)ccc1O.
What is the InChIKey of [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate?
The InChIKey is CXQAWXOEODPSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-25(2,3)16-10-6-5-9-13-23-20-22(14-15-24(23)28)12-8-4-7-11-17-26(18-19-26)29-21-27/h14-15,20-21,28H,4-13,16-19H2,1-3H3.
What are the key properties of [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate?
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate has a molecular weight of 402.62 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate is sourced from PubChem (CID 158464466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).