5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol

C16H31NO — CID 106144802

IUPAC5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC1=CC(C)CC(CNCC(C)(C)CCCO)C1
InChIInChI=1S/C16H31NO/c1-13-8-14(2)10-15(9-13)11-17-12-16(3,4)6-5-7-18/h8,13,15,17-18H,5-7,9-12H2,1-4H3
InChIKeyKVQRMVYFPSGNFM-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.37
Rot. Bonds7

About 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol

5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 106144802) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID106144802
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC1=CC(C)CC(CNCC(C)(C)CCCO)C1
InChIInChI=1S/C16H31NO/c1-13-8-14(2)10-15(9-13)11-17-12-16(3,4)6-5-7-18/h8,13,15,17-18H,5-7,9-12H2,1-4H3
InChIKeyKVQRMVYFPSGNFM-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol (CID 106144802) is 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol is CC1=CC(C)CC(CNCC(C)(C)CCCO)C1.
What is the InChIKey of 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is KVQRMVYFPSGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-13-8-14(2)10-15(9-13)11-17-12-16(3,4)6-5-7-18/h8,13,15,17-18H,5-7,9-12H2,1-4H3.
What are the key properties of 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol?
5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106144802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).