N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide

C21H31NO — CID 88753113

IUPACN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCNC=O
InChIInChI=1S/C21H31NO/c1-17(8-6-9-18(2)13-15-22-16-23)11-12-20-19(3)10-7-14-21(20,4)5/h6,8-9,11-13,16H,7,10,14-15H2,1-5H3,(H,22,23)
InChIKeyBHBKHVOLLYHFCN-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.26
Rot. Bonds7

About N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide

N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide (PubChem CID 88753113) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide.

Molecular Properties

Compound NameN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide
PubChem CID88753113
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCNC=O
InChIInChI=1S/C21H31NO/c1-17(8-6-9-18(2)13-15-22-16-23)11-12-20-19(3)10-7-14-21(20,4)5/h6,8-9,11-13,16H,7,10,14-15H2,1-5H3,(H,22,23)
InChIKeyBHBKHVOLLYHFCN-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide?
The IUPAC name of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide (CID 88753113) is N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide.
What is the SMILES notation for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide?
The canonical SMILES for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCNC=O.
What is the InChIKey of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide?
The InChIKey is BHBKHVOLLYHFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-17(8-6-9-18(2)13-15-22-16-23)11-12-20-19(3)10-7-14-21(20,4)5/h6,8-9,11-13,16H,7,10,14-15H2,1-5H3,(H,22,23).
What are the key properties of N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide?
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide has a molecular weight of 313.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]formamide is sourced from PubChem (CID 88753113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).