8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid

C33H60O4 — CID 3085773

IUPAC8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid
SMILESCCCCCCCCCCCCOC(=O)[C@H]1C[C@H](CCCCCCCC(=O)O)C=C[C@H]1CCCCCC
InChIInChI=1S/C33H60O4/c1-3-5-7-9-10-11-12-13-17-21-27-37-33(36)31-28-29(22-18-15-14-16-20-24-32(34)35)25-26-30(31)23-19-8-6-4-2/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,34,35)/t29-,30-,31+/m1/s1
InChIKeyIUGCSZUKBPGZQE-OLUZHXLYSA-N
MW520.84 g/mol
LogP10.04
Rot. Bonds25

About 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid

8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid (PubChem CID 3085773) has the molecular formula C33H60O4 and a molecular weight of 520.84 g/mol. Its IUPAC name is 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid
PubChem CID3085773
Molecular FormulaC33H60O4
Molecular Weight520.84 g/mol
Exact Mass520.45
IUPAC Name8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid
SMILESCCCCCCCCCCCCOC(=O)[C@H]1C[C@H](CCCCCCCC(=O)O)C=C[C@H]1CCCCCC
InChIInChI=1S/C33H60O4/c1-3-5-7-9-10-11-12-13-17-21-27-37-33(36)31-28-29(22-18-15-14-16-20-24-32(34)35)25-26-30(31)23-19-8-6-4-2/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,34,35)/t29-,30-,31+/m1/s1
InChIKeyIUGCSZUKBPGZQE-OLUZHXLYSA-N
XLogP10.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid?
The IUPAC name of 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid (CID 3085773) is 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid.
What is the SMILES notation for 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid?
The canonical SMILES for 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid is CCCCCCCCCCCCOC(=O)[C@H]1C[C@H](CCCCCCCC(=O)O)C=C[C@H]1CCCCCC.
What is the InChIKey of 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid?
The InChIKey is IUGCSZUKBPGZQE-OLUZHXLYSA-N. The full InChI is InChI=1S/C33H60O4/c1-3-5-7-9-10-11-12-13-17-21-27-37-33(36)31-28-29(22-18-15-14-16-20-24-32(34)35)25-26-30(31)23-19-8-6-4-2/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,34,35)/t29-,30-,31+/m1/s1.
What are the key properties of 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid?
8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid has a molecular weight of 520.84 g/mol, XLogP of 10.04, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid is sourced from PubChem (CID 3085773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).