(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione

C20H32O3 — CID 163022781

IUPAC(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
SMILESC/C1=C\CCC(=O)[C@@H](C)/C=C(/C(C)(C)O)CC[C@@H](C)CC(=O)C1
InChIInChI=1S/C20H32O3/c1-14-7-6-8-19(22)16(3)13-17(20(4,5)23)10-9-15(2)12-18(21)11-14/h7,13,15-16,23H,6,8-12H2,1-5H3/b14-7+,17-13+/t15-,16+/m1/s1
InChIKeyKNDKWZIZEPJABD-BPBWPEBBSA-N
MW320.47 g/mol
LogP4.39
Rot. Bonds1

About (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione

(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione (PubChem CID 163022781) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione.

Molecular Properties

Compound Name(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
PubChem CID163022781
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
SMILESC/C1=C\CCC(=O)[C@@H](C)/C=C(/C(C)(C)O)CC[C@@H](C)CC(=O)C1
InChIInChI=1S/C20H32O3/c1-14-7-6-8-19(22)16(3)13-17(20(4,5)23)10-9-15(2)12-18(21)11-14/h7,13,15-16,23H,6,8-12H2,1-5H3/b14-7+,17-13+/t15-,16+/m1/s1
InChIKeyKNDKWZIZEPJABD-BPBWPEBBSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione?
The IUPAC name of (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione (CID 163022781) is (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione.
What is the SMILES notation for (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione?
The canonical SMILES for (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione is C/C1=C\CCC(=O)[C@@H](C)/C=C(/C(C)(C)O)CC[C@@H](C)CC(=O)C1.
What is the InChIKey of (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione?
The InChIKey is KNDKWZIZEPJABD-BPBWPEBBSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-7-6-8-19(22)16(3)13-17(20(4,5)23)10-9-15(2)12-18(21)11-14/h7,13,15-16,23H,6,8-12H2,1-5H3/b14-7+,17-13+/t15-,16+/m1/s1.
What are the key properties of (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione?
(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione has a molecular weight of 320.47 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione is sourced from PubChem (CID 163022781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).