heptadeca-1,8,16-trien-4,6-diyne-3,10-diol

C17H22O2 — CID 2986

IUPACheptadeca-1,8,16-trien-4,6-diyne-3,10-diol
SMILESC=CCCCCCC(O)C=CC#CC#CC(O)C=C
InChIInChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2
InChIKeyOVQWXPMFKIYGRC-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.59
Rot. Bonds8

About heptadeca-1,8,16-trien-4,6-diyne-3,10-diol

heptadeca-1,8,16-trien-4,6-diyne-3,10-diol (PubChem CID 2986) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is heptadeca-1,8,16-trien-4,6-diyne-3,10-diol.

Molecular Properties

Compound Nameheptadeca-1,8,16-trien-4,6-diyne-3,10-diol
PubChem CID2986
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameheptadeca-1,8,16-trien-4,6-diyne-3,10-diol
SMILESC=CCCCCCC(O)C=CC#CC#CC(O)C=C
InChIInChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2
InChIKeyOVQWXPMFKIYGRC-UHFFFAOYSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
CID 90024114
heptadeca-1,9-dien-11,13,15-triyn-8-ol
CID 162964829
3,10-dihydroxydodeca-4,11-dien-6,8-diynoic acid
CID 71346456
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
(3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol
CID 162999782
(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
CID 162924335
(2Z)-deca-2,9-dien-4,6-diyne-1,8-diol
CID 90656893
deca-1,9-dien-4,6-diyne-3,8-diol
CID 10583112
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol
CID 162916853

Frequently Asked Questions

What is the IUPAC name of heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
The IUPAC name of heptadeca-1,8,16-trien-4,6-diyne-3,10-diol (CID 2986) is heptadeca-1,8,16-trien-4,6-diyne-3,10-diol.
What is the SMILES notation for heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
The canonical SMILES for heptadeca-1,8,16-trien-4,6-diyne-3,10-diol is C=CCCCCCC(O)C=CC#CC#CC(O)C=C.
What is the InChIKey of heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
The InChIKey is OVQWXPMFKIYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2.
What are the key properties of heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
heptadeca-1,8,16-trien-4,6-diyne-3,10-diol has a molecular weight of 258.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-1,8,16-trien-4,6-diyne-3,10-diol is sourced from PubChem (CID 2986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).