(2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol

C19H28O2 — CID 142864543

IUPAC(2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol
SMILESC/C=C\C=C(C=CC(=C/CO)/C=C(/O)CC(C)C)/C=C\C
InChIInChI=1S/C19H28O2/c1-5-7-9-17(8-6-2)10-11-18(12-13-20)15-19(21)14-16(3)4/h5-12,15-16,20-21H,13-14H2,1-4H3/b7-5-,8-6-,11-10?,17-9+,18-12-,19-15+
InChIKeyOEKHCZKQSCDJML-DGDDDSDTSA-N
MW288.43 g/mol
LogP5.03
Rot. Bonds8

About (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol

(2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol (PubChem CID 142864543) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol.

Molecular Properties

Compound Name(2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol
PubChem CID142864543
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol
SMILESC/C=C\C=C(C=CC(=C/CO)/C=C(/O)CC(C)C)/C=C\C
InChIInChI=1S/C19H28O2/c1-5-7-9-17(8-6-2)10-11-18(12-13-20)15-19(21)14-16(3)4/h5-12,15-16,20-21H,13-14H2,1-4H3/b7-5-,8-6-,11-10?,17-9+,18-12-,19-15+
InChIKeyOEKHCZKQSCDJML-DGDDDSDTSA-N
XLogP5.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,6E,8E,10E)-4,8-bis[(Z)-prop-1-enyl]dodeca-2,4,6,8,10-pentaene
CID 145128728
(2E,4E)-5-ethyl-7-methylocta-2,4-diene
CID 173194163
(E)-3,5-dimethylhex-2-en-1-ol
CID 13415310
(Z)-6-methylhept-2-en-4-imine
CID 91390862
2-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]propan-1-ol
CID 143177152
6-methylhept-2-en-4-one
CID 54395514
13-methyltetradeca-2,4-dien-5-ol
CID 141163275
3-methylocta-2,4,6-trien-1-ol
CID 130124602
(5E,7Z)-4,4-dimethyl-5-[(Z)-prop-1-enyl]nona-5,7-diene-2-thiol
CID 134354782
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
5-methyl-3-(2-methylpropyl)hex-2-enoic acid
CID 21434156
(2Z,4E,6E)-4-methoxy-7,9-dimethyldeca-2,4,6-triene
CID 88961780

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol?
The IUPAC name of (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol (CID 142864543) is (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol.
What is the SMILES notation for (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol?
The canonical SMILES for (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol is C/C=C\C=C(C=CC(=C/CO)/C=C(/O)CC(C)C)/C=C\C.
What is the InChIKey of (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol?
The InChIKey is OEKHCZKQSCDJML-DGDDDSDTSA-N. The full InChI is InChI=1S/C19H28O2/c1-5-7-9-17(8-6-2)10-11-18(12-13-20)15-19(21)14-16(3)4/h5-12,15-16,20-21H,13-14H2,1-4H3/b7-5-,8-6-,11-10?,17-9+,18-12-,19-15+.
What are the key properties of (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol?
(2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol has a molecular weight of 288.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-7-methyl-3-[(3E,5Z)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]octa-2,4-diene-1,5-diol is sourced from PubChem (CID 142864543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).