3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

C22H32O3 — CID 11759710

IUPAC3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)C(=O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIInChI=1S/C22H32O3/c1-14(2)15-5-6-16-19(3)9-7-17(23)20(19,4)11-12-22(16)13-21(15,22)10-8-18(24)25/h15-16H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1
InChIKeyYMWZSNQZURFZMX-RHSMJXSCSA-N
MW344.50 g/mol
LogP5.00
Rot. Bonds4

About 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (PubChem CID 11759710) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID11759710
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)C(=O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIInChI=1S/C22H32O3/c1-14(2)15-5-6-16-19(3)9-7-17(23)20(19,4)11-12-22(16)13-21(15,22)10-8-18(24)25/h15-16H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1
InChIKeyYMWZSNQZURFZMX-RHSMJXSCSA-N
XLogP5.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The IUPAC name of 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (CID 11759710) is 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.
What is the SMILES notation for 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The canonical SMILES for 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)C(=O)CC[C@@]24C)C[C@]13CCC(=O)O.
What is the InChIKey of 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The InChIKey is YMWZSNQZURFZMX-RHSMJXSCSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)15-5-6-16-19(3)9-7-17(23)20(19,4)11-12-22(16)13-21(15,22)10-8-18(24)25/h15-16H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1.
What are the key properties of 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid has a molecular weight of 344.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is sourced from PubChem (CID 11759710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).