11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid

C29H48O3 — CID 141405915

IUPAC11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
SMILESCCCCCC1CCC(c2ccc(OC(C)CCCCCCCCCC(=O)O)cc2)CC1
InChIInChI=1S/C29H48O3/c1-3-4-10-14-25-16-18-26(19-17-25)27-20-22-28(23-21-27)32-24(2)13-11-8-6-5-7-9-12-15-29(30)31/h20-26H,3-19H2,1-2H3,(H,30,31)
InChIKeyLXYBNJYMKBTXHE-UHFFFAOYSA-N
MW444.70 g/mol
LogP8.90
Rot. Bonds17

About 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid

11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid (PubChem CID 141405915) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid.

Molecular Properties

Compound Name11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
PubChem CID141405915
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
SMILESCCCCCC1CCC(c2ccc(OC(C)CCCCCCCCCC(=O)O)cc2)CC1
InChIInChI=1S/C29H48O3/c1-3-4-10-14-25-16-18-26(19-17-25)27-20-22-28(23-21-27)32-24(2)13-11-8-6-5-7-9-12-15-29(30)31/h20-26H,3-19H2,1-2H3,(H,30,31)
InChIKeyLXYBNJYMKBTXHE-UHFFFAOYSA-N
XLogP8.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-heptylphenoxy)heptanoic acid
CID 22902780
1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate
CID 18646830
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
4-(4-pentylcyclohexyl)butan-2-yloxybenzene
CID 70114949
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid?
The IUPAC name of 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid (CID 141405915) is 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid.
What is the SMILES notation for 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid?
The canonical SMILES for 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid is CCCCCC1CCC(c2ccc(OC(C)CCCCCCCCCC(=O)O)cc2)CC1.
What is the InChIKey of 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid?
The InChIKey is LXYBNJYMKBTXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-3-4-10-14-25-16-18-26(19-17-25)27-20-22-28(23-21-27)32-24(2)13-11-8-6-5-7-9-12-15-29(30)31/h20-26H,3-19H2,1-2H3,(H,30,31).
What are the key properties of 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid?
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid has a molecular weight of 444.70 g/mol, XLogP of 8.90, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid is sourced from PubChem (CID 141405915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).