[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate

C27H50O4 — CID 138486306

IUPAC[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate
SMILESCCCCC(CCC)C(OC(=O)OC(C)(C)CC(C)/C=C\C/C=C\C(C)OC)C(C)C
InChIInChI=1S/C27H50O4/c1-10-12-19-24(16-11-2)25(21(3)4)30-26(28)31-27(7,8)20-22(5)17-14-13-15-18-23(6)29-9/h14-15,17-18,21-25H,10-13,16,19-20H2,1-9H3/b17-14-,18-15-
InChIKeyIVGIUEQQVXTOQR-UBTQEXSZSA-N
MW438.69 g/mol
LogP8.11
Rot. Bonds16

About [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate

[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate (PubChem CID 138486306) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate.

Molecular Properties

Compound Name[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate
PubChem CID138486306
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate
SMILESCCCCC(CCC)C(OC(=O)OC(C)(C)CC(C)/C=C\C/C=C\C(C)OC)C(C)C
InChIInChI=1S/C27H50O4/c1-10-12-19-24(16-11-2)25(21(3)4)30-26(28)31-27(7,8)20-22(5)17-14-13-15-18-23(6)29-9/h14-15,17-18,21-25H,10-13,16,19-20H2,1-9H3/b17-14-,18-15-
InChIKeyIVGIUEQQVXTOQR-UBTQEXSZSA-N
XLogP8.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate?
The IUPAC name of [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate (CID 138486306) is [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate.
What is the SMILES notation for [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate?
The canonical SMILES for [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate is CCCCC(CCC)C(OC(=O)OC(C)(C)CC(C)/C=C\C/C=C\C(C)OC)C(C)C.
What is the InChIKey of [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate?
The InChIKey is IVGIUEQQVXTOQR-UBTQEXSZSA-N. The full InChI is InChI=1S/C27H50O4/c1-10-12-19-24(16-11-2)25(21(3)4)30-26(28)31-27(7,8)20-22(5)17-14-13-15-18-23(6)29-9/h14-15,17-18,21-25H,10-13,16,19-20H2,1-9H3/b17-14-,18-15-.
What are the key properties of [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate?
[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate has a molecular weight of 438.69 g/mol, XLogP of 8.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate is sourced from PubChem (CID 138486306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).