(1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol

C19H35NO — CID 46934069

IUPAC(1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol
SMILESCCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/[C@H](O)[C@@H]1C
InChIInChI=1S/C19H35NO/c1-6-7-14-20-17-9-8-15(2)10-12-19(4,5)13-11-18(21)16(17)3/h10-11,13,16-18,20-21H,6-9,12,14H2,1-5H3/b13-11+,15-10+/t16-,17-,18+/m1/s1
InChIKeyCCVITBTWVUMCIE-RTYMONHUSA-N
MW293.50 g/mol
LogP4.45
Rot. Bonds4

About (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol

(1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol (PubChem CID 46934069) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol.

Molecular Properties

Compound Name(1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol
PubChem CID46934069
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name(1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol
SMILESCCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/[C@H](O)[C@@H]1C
InChIInChI=1S/C19H35NO/c1-6-7-14-20-17-9-8-15(2)10-12-19(4,5)13-11-18(21)16(17)3/h10-11,13,16-18,20-21H,6-9,12,14H2,1-5H3/b13-11+,15-10+/t16-,17-,18+/m1/s1
InChIKeyCCVITBTWVUMCIE-RTYMONHUSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol?
The IUPAC name of (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol (CID 46934069) is (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol.
What is the SMILES notation for (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol?
The canonical SMILES for (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol is CCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/[C@H](O)[C@@H]1C.
What is the InChIKey of (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol?
The InChIKey is CCVITBTWVUMCIE-RTYMONHUSA-N. The full InChI is InChI=1S/C19H35NO/c1-6-7-14-20-17-9-8-15(2)10-12-19(4,5)13-11-18(21)16(17)3/h10-11,13,16-18,20-21H,6-9,12,14H2,1-5H3/b13-11+,15-10+/t16-,17-,18+/m1/s1.
What are the key properties of (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol?
(1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol has a molecular weight of 293.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-ol is sourced from PubChem (CID 46934069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).