7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid

C26H40O4 — CID 155770857

IUPAC7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1cc(CCCCCC(C)(C)C(=O)O)c(C)cc1CCCCCC1(OC=O)CC1
InChIInChI=1S/C26H40O4/c1-20-18-23(12-8-6-10-14-26(15-16-26)30-19-27)21(2)17-22(20)11-7-5-9-13-25(3,4)24(28)29/h17-19H,5-16H2,1-4H3,(H,28,29)
InChIKeyLDQUGUCFYRJEQC-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.33
Rot. Bonds15

About 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid

7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155770857) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
PubChem CID155770857
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1cc(CCCCCC(C)(C)C(=O)O)c(C)cc1CCCCCC1(OC=O)CC1
InChIInChI=1S/C26H40O4/c1-20-18-23(12-8-6-10-14-26(15-16-26)30-19-27)21(2)17-22(20)11-7-5-9-13-25(3,4)24(28)29/h17-19H,5-16H2,1-4H3,(H,28,29)
InChIKeyLDQUGUCFYRJEQC-UHFFFAOYSA-N
XLogP6.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.33
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

7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816
7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770899
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
[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-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158438013
5-[3-(1-formyloxycyclopropyl)propoxy]-2,2-dimethylpentanoic acid
CID 169026744
[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
CID 160999969
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid (CID 155770857) is 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid is Cc1cc(CCCCCC(C)(C)C(=O)O)c(C)cc1CCCCCC1(OC=O)CC1.
What is the InChIKey of 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is LDQUGUCFYRJEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-20-18-23(12-8-6-10-14-26(15-16-26)30-19-27)21(2)17-22(20)11-7-5-9-13-25(3,4)24(28)29/h17-19H,5-16H2,1-4H3,(H,28,29).
What are the key properties of 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid?
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 416.60 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155770857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).