[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate

C20H30O3 — CID 162972711

IUPAC[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C/C(C)=C\C=C\[C@@](C)(O)C[C@@H](C=C(C)C)OC(=O)/C(C)=C\C
InChIInChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3/b12-10+,16-11-,17-9-/t18-,20-/m1/s1
InChIKeyDVOGANCJBAEQAP-RDEZOXCCSA-N
MW318.46 g/mol
LogP4.66
Rot. Bonds8

About [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate

[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162972711) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162972711
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C/C(C)=C\C=C\[C@@](C)(O)C[C@@H](C=C(C)C)OC(=O)/C(C)=C\C
InChIInChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3/b12-10+,16-11-,17-9-/t18-,20-/m1/s1
InChIKeyDVOGANCJBAEQAP-RDEZOXCCSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate (CID 162972711) is [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate is C=C/C(C)=C\C=C\[C@@](C)(O)C[C@@H](C=C(C)C)OC(=O)/C(C)=C\C.
What is the InChIKey of [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is DVOGANCJBAEQAP-RDEZOXCCSA-N. The full InChI is InChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3/b12-10+,16-11-,17-9-/t18-,20-/m1/s1.
What are the key properties of [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate?
[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162972711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).