[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate

C20H32O3 — CID 177467374

IUPAC[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C/C=C(\C)CCCC(C)(C)[C@H](O)/C=C\1C
InChIInChI=1S/C20H32O3/c1-7-15(3)19(22)23-17-11-10-14(2)9-8-12-20(5,6)18(21)13-16(17)4/h7,10,13,17-18,21H,8-9,11-12H2,1-6H3/b14-10+,15-7-,16-13-/t17?,18-/m1/s1
InChIKeyPEHOVSYWKFYAKR-WTDTYNHESA-N
MW320.47 g/mol
LogP4.72
Rot. Bonds2

About [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate

[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 177467374) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID177467374
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C/C=C(\C)CCCC(C)(C)[C@H](O)/C=C\1C
InChIInChI=1S/C20H32O3/c1-7-15(3)19(22)23-17-11-10-14(2)9-8-12-20(5,6)18(21)13-16(17)4/h7,10,13,17-18,21H,8-9,11-12H2,1-6H3/b14-10+,15-7-,16-13-/t17?,18-/m1/s1
InChIKeyPEHOVSYWKFYAKR-WTDTYNHESA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.72
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 [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 177467374) is [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1C/C=C(\C)CCCC(C)(C)[C@H](O)/C=C\1C.
What is the InChIKey of [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is PEHOVSYWKFYAKR-WTDTYNHESA-N. The full InChI is InChI=1S/C20H32O3/c1-7-15(3)19(22)23-17-11-10-14(2)9-8-12-20(5,6)18(21)13-16(17)4/h7,10,13,17-18,21H,8-9,11-12H2,1-6H3/b14-10+,15-7-,16-13-/t17?,18-/m1/s1.
What are the key properties of [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 320.47 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 177467374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).