[(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate

C19H20O2 — CID 145290948

IUPAC[(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate
SMILESC/C=C\C=C(/CC)OC(=O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C19H20O2/c1-4-6-7-18(5-2)21-19(20)17-11-10-15-12-14(3)8-9-16(15)13-17/h4,6-13H,5H2,1-3H3/b6-4-,18-7+
InChIKeyDDMQUDMBJOMGTJ-KTHQLFEKSA-N
MW280.37 g/mol
LogP5.18
Rot. Bonds4

About [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate

[(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate (PubChem CID 145290948) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate
PubChem CID145290948
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name[(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate
SMILESC/C=C\C=C(/CC)OC(=O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C19H20O2/c1-4-6-7-18(5-2)21-19(20)17-11-10-15-12-14(3)8-9-16(15)13-17/h4,6-13H,5H2,1-3H3/b6-4-,18-7+
InChIKeyDDMQUDMBJOMGTJ-KTHQLFEKSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
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

3-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 145376986
2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate
CID 145318534
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
CID 144631897
methyl 6-[(Z)-pent-2-en-3-yl]naphthalene-2-carboxylate
CID 67158729
2-(6-methylnaphthalen-2-yl)-2-oxoacetaldehyde
CID 15032601
propanoyl naphthalene-2-carboxylate
CID 118192395
[4-(6-hydroxynaphthalene-2-carbonyl)oxyphenyl] 6-methylnaphthalene-2-carboxylate
CID 89329145
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
CID 88929951
CID 88929951
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
CID 116822604
mercury(2+);bis(6-methylnaphthalene-2-carboxylate)
CID 22604897
(Z)-1-(6-methylnaphthalen-2-yl)prop-1-en-1-amine
CID 166649494

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate?
The IUPAC name of [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate (CID 145290948) is [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate.
What is the SMILES notation for [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate?
The canonical SMILES for [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate is C/C=C\C=C(/CC)OC(=O)c1ccc2cc(C)ccc2c1.
What is the InChIKey of [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate?
The InChIKey is DDMQUDMBJOMGTJ-KTHQLFEKSA-N. The full InChI is InChI=1S/C19H20O2/c1-4-6-7-18(5-2)21-19(20)17-11-10-15-12-14(3)8-9-16(15)13-17/h4,6-13H,5H2,1-3H3/b6-4-,18-7+.
What are the key properties of [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate?
[(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-hepta-3,5-dien-3-yl] 6-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 145290948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).