(Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol

C19H36O3 — CID 87486181

IUPAC(Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol
SMILESCC/C=C\CCC(CC/C=C\CC)(CCCC)CC(O)(O)O
InChIInChI=1S/C19H36O3/c1-4-7-10-12-15-18(14-9-6-3,17-19(20,21)22)16-13-11-8-5-2/h7-8,10-11,20-22H,4-6,9,12-17H2,1-3H3/b10-7-,11-8-
InChIKeyQAXZRUVLTPOKTQ-DEFDFUCDSA-N
MW312.49 g/mol
LogP4.68
Rot. Bonds13

About (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol

(Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol (PubChem CID 87486181) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol.

Molecular Properties

Compound Name(Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol
PubChem CID87486181
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol
SMILESCC/C=C\CCC(CC/C=C\CC)(CCCC)CC(O)(O)O
InChIInChI=1S/C19H36O3/c1-4-7-10-12-15-18(14-9-6-3,17-19(20,21)22)16-13-11-8-5-2/h7-8,10-11,20-22H,4-6,9,12-17H2,1-3H3/b10-7-,11-8-
InChIKeyQAXZRUVLTPOKTQ-DEFDFUCDSA-N
XLogP4.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1,1-trifluorodec-4-ene
CID 87295897
(E)-non-3-ene
CID 5364445
(E)-nonacos-3-ene
CID 22172230
(3Z,11Z)-heptadeca-3,11-diene
CID 91750518
octacos-3-ene
CID 54171253
(Z)-tridec-3-ene
CID 5362711
(E)-heptadec-3-ene
CID 5352250
(3E,13E)-nonadeca-3,13-diene
CID 141029609
(E)-octadec-3-ene
CID 5365984
2-methyltridec-10-en-2-ol
CID 145096785
pentadec-9-ene-6,6-diol
CID 173093870
magnesium;(Z)-non-3-ene;dichloride
CID 174157517

Frequently Asked Questions

What is the IUPAC name of (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol?
The IUPAC name of (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol (CID 87486181) is (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol.
What is the SMILES notation for (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol?
The canonical SMILES for (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol is CC/C=C\CCC(CC/C=C\CC)(CCCC)CC(O)(O)O.
What is the InChIKey of (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol?
The InChIKey is QAXZRUVLTPOKTQ-DEFDFUCDSA-N. The full InChI is InChI=1S/C19H36O3/c1-4-7-10-12-15-18(14-9-6-3,17-19(20,21)22)16-13-11-8-5-2/h7-8,10-11,20-22H,4-6,9,12-17H2,1-3H3/b10-7-,11-8-.
What are the key properties of (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol?
(Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol has a molecular weight of 312.49 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-butyl-3-[(Z)-hex-3-enyl]non-6-ene-1,1,1-triol is sourced from PubChem (CID 87486181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).