(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene

C22H48O — CID 144527339

IUPAC(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene
SMILESC=C(O)/C(C)=C(\C)CC.CC.CC.CC.CC(C)=C(C)C(C)C
InChIInChI=1S/C8H14O.C8H16.3C2H6/c1-5-6(2)7(3)8(4)9;1-6(2)8(5)7(3)4;3*1-2/h9H,4-5H2,1-3H3;6H,1-5H3;3*1-2H3/b7-6+;;;;
InChIKeyVPHPQKKTNCAZRP-MNPOOLNOSA-N
MW328.63 g/mol
LogP8.88
Rot. Bonds3

About (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene

(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene (PubChem CID 144527339) has the molecular formula C22H48O and a molecular weight of 328.63 g/mol. Its IUPAC name is (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene.

Molecular Properties

Compound Name(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene
PubChem CID144527339
Molecular FormulaC22H48O
Molecular Weight328.63 g/mol
Exact Mass328.37
IUPAC Name(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene
SMILESC=C(O)/C(C)=C(\C)CC.CC.CC.CC.CC(C)=C(C)C(C)C
InChIInChI=1S/C8H14O.C8H16.3C2H6/c1-5-6(2)7(3)8(4)9;1-6(2)8(5)7(3)4;3*1-2/h9H,4-5H2,1-3H3;6H,1-5H3;3*1-2H3/b7-6+;;;;
InChIKeyVPHPQKKTNCAZRP-MNPOOLNOSA-N
XLogP8.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.63
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene?
The IUPAC name of (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene (CID 144527339) is (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene.
What is the SMILES notation for (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene?
The canonical SMILES for (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene is C=C(O)/C(C)=C(\C)CC.CC.CC.CC.CC(C)=C(C)C(C)C.
What is the InChIKey of (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene?
The InChIKey is VPHPQKKTNCAZRP-MNPOOLNOSA-N. The full InChI is InChI=1S/C8H14O.C8H16.3C2H6/c1-5-6(2)7(3)8(4)9;1-6(2)8(5)7(3)4;3*1-2/h9H,4-5H2,1-3H3;6H,1-5H3;3*1-2H3/b7-6+;;;;.
What are the key properties of (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene?
(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene has a molecular weight of 328.63 g/mol, XLogP of 8.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene is sourced from PubChem (CID 144527339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).