(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol

C31H52O — CID 163092397

IUPAC(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol
SMILESC=C(CC/C=C(\C)CCC=C(C)C)[C@H](CO)C/C=C(\C)CC/C=C(\C)CCCC=C(C)C
InChIInChI=1S/C31H52O/c1-25(2)14-9-10-16-27(5)18-12-19-29(7)22-23-31(24-32)30(8)21-13-20-28(6)17-11-15-26(3)4/h14-15,18,20,22,31-32H,8-13,16-17,19,21,23-24H2,1-7H3/b27-18+,28-20+,29-22+/t31-/m0/s1
InChIKeyPZHZGNSCKVIFBY-UJERAUKKSA-N
MW440.76 g/mol
LogP9.82
Rot. Bonds17

About (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol

(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol (PubChem CID 163092397) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol.

Molecular Properties

Compound Name(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol
PubChem CID163092397
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol
SMILESC=C(CC/C=C(\C)CCC=C(C)C)[C@H](CO)C/C=C(\C)CC/C=C(\C)CCCC=C(C)C
InChIInChI=1S/C31H52O/c1-25(2)14-9-10-16-27(5)18-12-19-29(7)22-23-31(24-32)30(8)21-13-20-28(6)17-11-15-26(3)4/h14-15,18,20,22,31-32H,8-13,16-17,19,21,23-24H2,1-7H3/b27-18+,28-20+,29-22+/t31-/m0/s1
InChIKeyPZHZGNSCKVIFBY-UJERAUKKSA-N
XLogP9.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol?
The IUPAC name of (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol (CID 163092397) is (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol.
What is the SMILES notation for (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol?
The canonical SMILES for (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol is C=C(CC/C=C(\C)CCC=C(C)C)[C@H](CO)C/C=C(\C)CC/C=C(\C)CCCC=C(C)C.
What is the InChIKey of (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol?
The InChIKey is PZHZGNSCKVIFBY-UJERAUKKSA-N. The full InChI is InChI=1S/C31H52O/c1-25(2)14-9-10-16-27(5)18-12-19-29(7)22-23-31(24-32)30(8)21-13-20-28(6)17-11-15-26(3)4/h14-15,18,20,22,31-32H,8-13,16-17,19,21,23-24H2,1-7H3/b27-18+,28-20+,29-22+/t31-/m0/s1.
What are the key properties of (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol?
(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol has a molecular weight of 440.76 g/mol, XLogP of 9.82, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol is sourced from PubChem (CID 163092397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).