1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

C24H34O5 — CID 155596503

IUPAC1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCc2ccc(CCCCC3(C(=O)O)CC3)c(O)c2)CC1
InChIInChI=1S/C24H34O5/c25-20-17-18(7-3-1-2-5-11-23(13-14-23)21(26)27)9-10-19(20)8-4-6-12-24(15-16-24)22(28)29/h9-10,17,25H,1-8,11-16H2,(H,26,27)(H,28,29)
InChIKeyONUHMFIQKKSNNC-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.33
Rot. Bonds14

About 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155596503) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155596503
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCc2ccc(CCCCC3(C(=O)O)CC3)c(O)c2)CC1
InChIInChI=1S/C24H34O5/c25-20-17-18(7-3-1-2-5-11-23(13-14-23)21(26)27)9-10-19(20)8-4-6-12-24(15-16-24)22(28)29/h9-10,17,25H,1-8,11-16H2,(H,26,27)(H,28,29)
InChIKeyONUHMFIQKKSNNC-UHFFFAOYSA-N
XLogP5.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580
1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771152
1-[5-[3-[4-(1-carboxycyclopropyl)butyl]-2-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596549
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770706
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[5-[6-[4-(1-carboxycyclopropyl)butyl]-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771187
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097
1-[4-[3-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595120
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770841

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155596503) is 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CCCCCCc2ccc(CCCCC3(C(=O)O)CC3)c(O)c2)CC1.
What is the InChIKey of 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is ONUHMFIQKKSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c25-20-17-18(7-3-1-2-5-11-23(13-14-23)21(26)27)9-10-19(20)8-4-6-12-24(15-16-24)22(28)29/h9-10,17,25H,1-8,11-16H2,(H,26,27)(H,28,29).
What are the key properties of 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 402.53 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).