[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate

C21H27O4P — CID 139495312

IUPAC[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
SMILESC=C/C=C\C=C\C(C)(C)C(=C)/C=C\C(=C)OP(=O)(O)O/C(C=C)=C/C=C
InChIInChI=1S/C21H27O4P/c1-8-11-12-13-17-21(6,7)18(4)15-16-19(5)24-26(22,23)25-20(10-3)14-9-2/h8-17H,1-5H2,6-7H3,(H,22,23)/b12-11-,16-15-,17-13+,20-14+
InChIKeyLQKDATBIJBWPHU-LQPNSJBYSA-N
MW374.42 g/mol
LogP6.33
Rot. Bonds12

About [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate

[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate (PubChem CID 139495312) has the molecular formula C21H27O4P and a molecular weight of 374.42 g/mol. Its IUPAC name is [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
PubChem CID139495312
Molecular FormulaC21H27O4P
Molecular Weight374.42 g/mol
Exact Mass374.16
IUPAC Name[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
SMILESC=C/C=C\C=C\C(C)(C)C(=C)/C=C\C(=C)OP(=O)(O)O/C(C=C)=C/C=C
InChIInChI=1S/C21H27O4P/c1-8-11-12-13-17-21(6,7)18(4)15-16-19(5)24-26(22,23)25-20(10-3)14-9-2/h8-17H,1-5H2,6-7H3,(H,22,23)/b12-11-,16-15-,17-13+,20-14+
InChIKeyLQKDATBIJBWPHU-LQPNSJBYSA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate?
The IUPAC name of [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate (CID 139495312) is [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate.
What is the SMILES notation for [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate?
The canonical SMILES for [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate is C=C/C=C\C=C\C(C)(C)C(=C)/C=C\C(=C)OP(=O)(O)O/C(C=C)=C/C=C.
What is the InChIKey of [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate?
The InChIKey is LQKDATBIJBWPHU-LQPNSJBYSA-N. The full InChI is InChI=1S/C21H27O4P/c1-8-11-12-13-17-21(6,7)18(4)15-16-19(5)24-26(22,23)25-20(10-3)14-9-2/h8-17H,1-5H2,6-7H3,(H,22,23)/b12-11-,16-15-,17-13+,20-14+.
What are the key properties of [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate?
[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate has a molecular weight of 374.42 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate is sourced from PubChem (CID 139495312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).