(3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol

C15H22O3 — CID 169074622

IUPAC(3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol
SMILESCC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)CCO
InChIInChI=1S/C15H22O3/c1-2-3-6-9-14(17)10-7-4-5-8-11-15(18)12-13-16/h3-6,8,11,14-18H,2,9,12-13H2,1H3/b5-4+,6-3-,11-8+/t14-,15-/m0/s1
InChIKeyJUCMBVOULYEJQP-LDGUSDAFSA-N
MW250.34 g/mol
LogP1.56
Rot. Bonds7

About (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol

(3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol (PubChem CID 169074622) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol.

Molecular Properties

Compound Name(3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol
PubChem CID169074622
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol
SMILESCC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)CCO
InChIInChI=1S/C15H22O3/c1-2-3-6-9-14(17)10-7-4-5-8-11-15(18)12-13-16/h3-6,8,11,14-18H,2,9,12-13H2,1H3/b5-4+,6-3-,11-8+/t14-,15-/m0/s1
InChIKeyJUCMBVOULYEJQP-LDGUSDAFSA-N
XLogP1.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol with MolForge

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Launch Full Analysis

Related Compounds

methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
CID 57387941
(16Z,19Z,23Z,25Z,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoic acid
CID 135338294
sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate
CID 153310863
methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
CID 150190278
1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol
CID 175900559
(3S,4E,6E,8E,10S,12Z)-3,10-dimethylpentadeca-4,6,8,12-tetraen-1-ol
CID 170250035
(Z,4S,11S)-hexadec-13-en-5,9-diyne-4,11-diol
CID 170250105
(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
CID 71665428
ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
CID 58373595
(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one
CID 118155480
(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
CID 59003870
(2E,6E)-4-hydroxynona-2,6-dienal
CID 6438523

Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol?
The IUPAC name of (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol (CID 169074622) is (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol.
What is the SMILES notation for (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol?
The canonical SMILES for (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol is CC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)CCO.
What is the InChIKey of (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol?
The InChIKey is JUCMBVOULYEJQP-LDGUSDAFSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-6-9-14(17)10-7-4-5-8-11-15(18)12-13-16/h3-6,8,11,14-18H,2,9,12-13H2,1H3/b5-4+,6-3-,11-8+/t14-,15-/m0/s1.
What are the key properties of (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol?
(3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol has a molecular weight of 250.34 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E,10S,12Z)-pentadeca-4,6,12-trien-8-yne-1,3,10-triol is sourced from PubChem (CID 169074622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).