2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid

C34H58O4 — CID 151113476

IUPAC2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
SMILESCCCCCCCCCCCCc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-13-14-15-20-28-23-24-29(30(33(35)36)21-16-18-26(2)3)32(25-28)31(34(37)38)22-17-19-27(4)5/h23-27,30-31H,6-22H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyMQQOZZBKASSQNO-UHFFFAOYSA-N
MW530.83 g/mol
LogP10.14
Rot. Bonds23

About 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid

2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid (PubChem CID 151113476) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
PubChem CID151113476
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Name2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
SMILESCCCCCCCCCCCCc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-13-14-15-20-28-23-24-29(30(33(35)36)21-16-18-26(2)3)32(25-28)31(34(37)38)22-17-19-27(4)5/h23-27,30-31H,6-22H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyMQQOZZBKASSQNO-UHFFFAOYSA-N
XLogP10.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid
CID 150517856
2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
CID 150751939
2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
CID 151851049
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
2-(4-nonylphenyl)octanedioic acid
CID 139433835
2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
CID 137441055
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
4-(6-methylheptyl)benzoic acid
CID 70349425
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-(2,4,5-trichlorophenyl)tridecanoic acid
CID 70563348
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid?
The IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid (CID 151113476) is 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid is CCCCCCCCCCCCc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid?
The InChIKey is MQQOZZBKASSQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-13-14-15-20-28-23-24-29(30(33(35)36)21-16-18-26(2)3)32(25-28)31(34(37)38)22-17-19-27(4)5/h23-27,30-31H,6-22H2,1-5H3,(H,35,36)(H,37,38).
What are the key properties of 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid?
2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid has a molecular weight of 530.83 g/mol, XLogP of 10.14, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid is sourced from PubChem (CID 151113476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).