5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol

C21H37NO — CID 123953265

IUPAC5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol
SMILESC=CCCCC=CCCCCC(C)NC1CC(C)CC=CC1O
InChIInChI=1S/C21H37NO/c1-4-5-6-7-8-9-10-11-12-15-19(3)22-20-17-18(2)14-13-16-21(20)23/h4,8-9,13,16,18-23H,1,5-7,10-12,14-15,17H2,2-3H3
InChIKeySWIUHHRZAWSLFQ-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.15
Rot. Bonds11

About 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol

5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol (PubChem CID 123953265) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol.

Molecular Properties

Compound Name5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol
PubChem CID123953265
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol
SMILESC=CCCCC=CCCCCC(C)NC1CC(C)CC=CC1O
InChIInChI=1S/C21H37NO/c1-4-5-6-7-8-9-10-11-12-15-19(3)22-20-17-18(2)14-13-16-21(20)23/h4,8-9,13,16,18-23H,1,5-7,10-12,14-15,17H2,2-3H3
InChIKeySWIUHHRZAWSLFQ-UHFFFAOYSA-N
XLogP5.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol?
The IUPAC name of 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol (CID 123953265) is 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol.
What is the SMILES notation for 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol?
The canonical SMILES for 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol is C=CCCCC=CCCCCC(C)NC1CC(C)CC=CC1O.
What is the InChIKey of 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol?
The InChIKey is SWIUHHRZAWSLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-4-5-6-7-8-9-10-11-12-15-19(3)22-20-17-18(2)14-13-16-21(20)23/h4,8-9,13,16,18-23H,1,5-7,10-12,14-15,17H2,2-3H3.
What are the key properties of 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol?
5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol has a molecular weight of 319.53 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(trideca-7,12-dien-2-ylamino)cyclohept-2-en-1-ol is sourced from PubChem (CID 123953265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).