8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid

C19H37NO4 — CID 21401704

IUPAC8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCC(C)CC(=O)O)C(N)=O
InChIInChI=1S/C19H37NO4/c1-3-4-5-12-17(21)13-8-11-16(19(20)24)10-7-6-9-15(2)14-18(22)23/h15-17,21H,3-14H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyTVVRLAUAJIHYHR-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.87
Rot. Bonds16

About 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid

8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid (PubChem CID 21401704) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid.

Molecular Properties

Compound Name8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid
PubChem CID21401704
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCC(C)CC(=O)O)C(N)=O
InChIInChI=1S/C19H37NO4/c1-3-4-5-12-17(21)13-8-11-16(19(20)24)10-7-6-9-15(2)14-18(22)23/h15-17,21H,3-14H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyTVVRLAUAJIHYHR-UHFFFAOYSA-N
XLogP3.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.87
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

3-methyloctanoic acid
CID 5312327
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
2-butyltetradecanamide
CID 57191211
2-butyldodecanamide
CID 88685822
3-hydroxyoctanoic acid
CID 159718411
7-carbamoylpentadecanoic acid
CID 140987363
12-carbamoyltricosanoic acid
CID 118615002
acetic acid;2-butylhexadecanamide
CID 174441858

Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid?
The IUPAC name of 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid (CID 21401704) is 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid.
What is the SMILES notation for 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid?
The canonical SMILES for 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid is CCCCCC(O)CCCC(CCCCC(C)CC(=O)O)C(N)=O.
What is the InChIKey of 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid?
The InChIKey is TVVRLAUAJIHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-3-4-5-12-17(21)13-8-11-16(19(20)24)10-7-6-9-15(2)14-18(22)23/h15-17,21H,3-14H2,1-2H3,(H2,20,24)(H,22,23).
What are the key properties of 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid?
8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid has a molecular weight of 343.51 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid is sourced from PubChem (CID 21401704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).