(3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol

C15H24O2 — CID 139383132

IUPAC(3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol
SMILESC=C[C@H](O)C#C[C@@H](O)/C=C\CCCCCCC
InChIInChI=1S/C15H24O2/c1-3-5-6-7-8-9-10-11-15(17)13-12-14(16)4-2/h4,10-11,14-17H,2-3,5-9H2,1H3/b11-10-/t14-,15-/m0/s1
InChIKeyNFLUODVHUXAQCH-PBARLCFESA-N
MW236.36 g/mol
LogP2.81
Rot. Bonds8

About (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol

(3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol (PubChem CID 139383132) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol.

Molecular Properties

Compound Name(3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol
PubChem CID139383132
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name(3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol
SMILESC=C[C@H](O)C#C[C@@H](O)/C=C\CCCCCCC
InChIInChI=1S/C15H24O2/c1-3-5-6-7-8-9-10-11-15(17)13-12-14(16)4-2/h4,10-11,14-17H,2-3,5-9H2,1H3/b11-10-/t14-,15-/m0/s1
InChIKeyNFLUODVHUXAQCH-PBARLCFESA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol?
The IUPAC name of (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol (CID 139383132) is (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol.
What is the SMILES notation for (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol?
The canonical SMILES for (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol is C=C[C@H](O)C#C[C@@H](O)/C=C\CCCCCCC.
What is the InChIKey of (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol?
The InChIKey is NFLUODVHUXAQCH-PBARLCFESA-N. The full InChI is InChI=1S/C15H24O2/c1-3-5-6-7-8-9-10-11-15(17)13-12-14(16)4-2/h4,10-11,14-17H,2-3,5-9H2,1H3/b11-10-/t14-,15-/m0/s1.
What are the key properties of (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol?
(3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol has a molecular weight of 236.36 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7Z)-pentadeca-1,7-dien-4-yne-3,6-diol is sourced from PubChem (CID 139383132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).