[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate

C20H32O3 — CID 14866143

IUPAC[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C20H32O3/c1-13(2)10-19(22)23-18-12-16(6)9-7-8-15(5)11-17(21)20(18)14(3)4/h9-11,14,17-18,20-21H,7-8,12H2,1-6H3/b15-11+,16-9+/t17-,18-,20-/m0/s1
InChIKeyVJFSJIVJRPXIHG-NUOCWCKFSA-N
MW320.47 g/mol
LogP4.57
Rot. Bonds3

About [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate

[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate (PubChem CID 14866143) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate
PubChem CID14866143
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C20H32O3/c1-13(2)10-19(22)23-18-12-16(6)9-7-8-15(5)11-17(21)20(18)14(3)4/h9-11,14,17-18,20-21H,7-8,12H2,1-6H3/b15-11+,16-9+/t17-,18-,20-/m0/s1
InChIKeyVJFSJIVJRPXIHG-NUOCWCKFSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate (CID 14866143) is [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1C(C)C.
What is the InChIKey of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate?
The InChIKey is VJFSJIVJRPXIHG-NUOCWCKFSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)10-19(22)23-18-12-16(6)9-7-8-15(5)11-17(21)20(18)14(3)4/h9-11,14,17-18,20-21H,7-8,12H2,1-6H3/b15-11+,16-9+/t17-,18-,20-/m0/s1.
What are the key properties of [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate?
[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate has a molecular weight of 320.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 14866143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).