(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol

C12H20O — CID 14893880

IUPAC(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol
SMILESC=CC(C)(C)CC(O)/C=C/C(=C)C
InChIInChI=1S/C12H20O/c1-6-12(4,5)9-11(13)8-7-10(2)3/h6-8,11,13H,1-2,9H2,3-5H3/b8-7+
InChIKeyMWWZEUJHDJMIOG-BQYQJAHWSA-N
MW180.29 g/mol
LogP3.08
Rot. Bonds5

About (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol

(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol (PubChem CID 14893880) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol.

Molecular Properties

Compound Name(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol
PubChem CID14893880
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol
SMILESC=CC(C)(C)CC(O)/C=C/C(=C)C
InChIInChI=1S/C12H20O/c1-6-12(4,5)9-11(13)8-7-10(2)3/h6-8,11,13H,1-2,9H2,3-5H3/b8-7+
InChIKeyMWWZEUJHDJMIOG-BQYQJAHWSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 14805466
(3E,5S,6R,7E)-2,5,6,9-tetramethyldeca-1,3,7,9-tetraene
CID 11106169
(6E)-5,5,8-trimethylnona-6,8-dienoyl chloride
CID 23241830
(3E)-2,5-dimethylhexa-3,5-dien-2-ol
CID 12625790
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
2,3-dimethylpent-1-ene;3,3-dimethylpent-1-ene
CID 158024808
(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
CID 161329766
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
(3Z)-2,5-dimethylocta-1,3,6-triene
CID 144587604
(3E)-5,5,5-trifluoro-2-methylpenta-1,3-diene
CID 102247567
(2E)-3,5,5-trimethylhepta-2,6-dien-1-amine
CID 126733231

Frequently Asked Questions

What is the IUPAC name of (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol?
The IUPAC name of (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol (CID 14893880) is (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol.
What is the SMILES notation for (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol?
The canonical SMILES for (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol is C=CC(C)(C)CC(O)/C=C/C(=C)C.
What is the InChIKey of (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol?
The InChIKey is MWWZEUJHDJMIOG-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O/c1-6-12(4,5)9-11(13)8-7-10(2)3/h6-8,11,13H,1-2,9H2,3-5H3/b8-7+.
What are the key properties of (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol?
(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol has a molecular weight of 180.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol is sourced from PubChem (CID 14893880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).