(2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial

C15H18O2 — CID 23426277

IUPAC(2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial
SMILESCC(C)=CC#C/C(C)=C/C/C=C(/C=O)CC=O
InChIInChI=1S/C15H18O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h6,8-9,11-12H,5,10H2,1-3H3/b14-8+,15-9+
InChIKeyQRFWLZGUPBROQW-VOMDNODZSA-N
MW230.31 g/mol
LogP3.01
Rot. Bonds5

About (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial

(2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial (PubChem CID 23426277) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial.

Molecular Properties

Compound Name(2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial
PubChem CID23426277
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial
SMILESCC(C)=CC#C/C(C)=C/C/C=C(/C=O)CC=O
InChIInChI=1S/C15H18O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h6,8-9,11-12H,5,10H2,1-3H3/b14-8+,15-9+
InChIKeyQRFWLZGUPBROQW-VOMDNODZSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial?
The IUPAC name of (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial (CID 23426277) is (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial.
What is the SMILES notation for (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial?
The canonical SMILES for (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial is CC(C)=CC#C/C(C)=C/C/C=C(/C=O)CC=O.
What is the InChIKey of (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial?
The InChIKey is QRFWLZGUPBROQW-VOMDNODZSA-N. The full InChI is InChI=1S/C15H18O2/c1-13(2)6-4-7-14(3)8-5-9-15(12-17)10-11-16/h6,8-9,11-12H,5,10H2,1-3H3/b14-8+,15-9+.
What are the key properties of (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial?
(2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial has a molecular weight of 230.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3E)-4,8-dimethylnona-3,7-dien-5-ynylidene]butanedial is sourced from PubChem (CID 23426277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).