N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide

C20H29NO — CID 143113177

IUPACN-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide
SMILESC/C=C\C1C=CC(N(C)C(=O)C2CCCCC2)=CC1/C=C\C
InChIInChI=1S/C20H29NO/c1-4-9-16-13-14-19(15-18(16)10-5-2)21(3)20(22)17-11-7-6-8-12-17/h4-5,9-10,13-18H,6-8,11-12H2,1-3H3/b9-4-,10-5-
InChIKeyAFRMEFRRBPHCOL-AVWDGMTFSA-N
MW299.46 g/mol
LogP4.86
Rot. Bonds4

About N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide

N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide (PubChem CID 143113177) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide
PubChem CID143113177
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC NameN-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide
SMILESC/C=C\C1C=CC(N(C)C(=O)C2CCCCC2)=CC1/C=C\C
InChIInChI=1S/C20H29NO/c1-4-9-16-13-14-19(15-18(16)10-5-2)21(3)20(22)17-11-7-6-8-12-17/h4-5,9-10,13-18H,6-8,11-12H2,1-3H3/b9-4-,10-5-
InChIKeyAFRMEFRRBPHCOL-AVWDGMTFSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide (CID 143113177) is N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide is C/C=C\C1C=CC(N(C)C(=O)C2CCCCC2)=CC1/C=C\C.
What is the InChIKey of N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide?
The InChIKey is AFRMEFRRBPHCOL-AVWDGMTFSA-N. The full InChI is InChI=1S/C20H29NO/c1-4-9-16-13-14-19(15-18(16)10-5-2)21(3)20(22)17-11-7-6-8-12-17/h4-5,9-10,13-18H,6-8,11-12H2,1-3H3/b9-4-,10-5-.
What are the key properties of N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide?
N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide has a molecular weight of 299.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 143113177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).