(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide

C14H18ClNO — CID 154932182

IUPAC(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
SMILESC=C/C=C(\C)C(=O)N/C=C/C=C(Cl)\C(C)=C/C
InChIInChI=1S/C14H18ClNO/c1-5-8-12(4)14(17)16-10-7-9-13(15)11(3)6-2/h5-10H,1H2,2-4H3,(H,16,17)/b10-7+,11-6-,12-8+,13-9+
InChIKeyYYBZJPXTEHNXIL-MDKOYWCVSA-N
MW251.76 g/mol
LogP3.84
Rot. Bonds5

About (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide

(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide (PubChem CID 154932182) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
PubChem CID154932182
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
SMILESC=C/C=C(\C)C(=O)N/C=C/C=C(Cl)\C(C)=C/C
InChIInChI=1S/C14H18ClNO/c1-5-8-12(4)14(17)16-10-7-9-13(15)11(3)6-2/h5-10H,1H2,2-4H3,(H,16,17)/b10-7+,11-6-,12-8+,13-9+
InChIKeyYYBZJPXTEHNXIL-MDKOYWCVSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-[(E)-prop-1-enyl]but-2-enamide
CID 141238660
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;methane
CID 143254400
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide
CID 142174793
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
acetyl chloride;penta-1,3-diene
CID 175604931
(2E,4E)-3-chloro-4-methylhexa-2,4-diene
CID 144881420
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
N-buta-1,3-dienylprop-2-enamide;bis(propan-2-one)
CID 88842550
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
The IUPAC name of (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide (CID 154932182) is (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
The canonical SMILES for (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide is C=C/C=C(\C)C(=O)N/C=C/C=C(Cl)\C(C)=C/C.
What is the InChIKey of (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
The InChIKey is YYBZJPXTEHNXIL-MDKOYWCVSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-5-8-12(4)14(17)16-10-7-9-13(15)11(3)6-2/h5-10H,1H2,2-4H3,(H,16,17)/b10-7+,11-6-,12-8+,13-9+.
What are the key properties of (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide?
(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide has a molecular weight of 251.76 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 154932182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).