Hedychiol A

C15H26O2 — CID 10105633

IUPAC(3S,6E,8S)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol
SMILESCC(=CC[C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C
InChIInChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15+/m0/s1
InChIKeyQNAJDMGVFWNPDH-WAYTWBJWSA-N
MW238.37 g/mol
LogP3.50
Rot. Bonds7

About Hedychiol A

Hedychiol A (PubChem CID 10105633) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S,6E,8S)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol.

Molecular Properties

Compound NameHedychiol A
PubChem CID10105633
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3S,6E,8S)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol
SMILESCC(=CC[C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C
InChIInChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15+/m0/s1
InChIKeyQNAJDMGVFWNPDH-WAYTWBJWSA-N
XLogP3.50
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity298

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ipsdienol
CID 92301
(6E)-8-Hydroxylinalool
CID 5280678
2-Methyl-6-methylene-2,7-octadien-4-ol
CID 85734
8-Hydroxy-alpha-humulene
CID 12445034
(4R)-2-methyl-6-methylideneocta-2,7-dien-4-ol
CID 181296
Npc213918
CID 5352452
3,3,6-Trimethyl-1,5-heptadien-4-ol
CID 100197
2,7-Nonadien-4-ol, 4,8-dimethyl-
CID 71326916
Crinitol
CID 6441081
(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
CID 6443625
5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-
CID 6437622
1,6,9-Farnesatriene-3,11-diol
CID 131752076

Frequently Asked Questions

What is the IUPAC name of Hedychiol A?
The IUPAC name of Hedychiol A (CID 10105633) is (3S,6E,8S)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol.
What is the SMILES notation for Hedychiol A?
The canonical SMILES for Hedychiol A is CC(=CC[C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C.
What is the InChIKey of Hedychiol A?
The InChIKey is QNAJDMGVFWNPDH-WAYTWBJWSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15+/m0/s1.
What are the key properties of Hedychiol A?
Hedychiol A has a molecular weight of 238.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Hedychiol A is sourced from PubChem (CID 10105633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).