2-(azepan-1-yl)-2-methyloct-7-en-3-ol

C15H29NO — CID 79050762

IUPAC2-(azepan-1-yl)-2-methyloct-7-en-3-ol
SMILESC=CCCCC(O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C15H29NO/c1-4-5-8-11-14(17)15(2,3)16-12-9-6-7-10-13-16/h4,14,17H,1,5-13H2,2-3H3
InChIKeyMRSMBCJIXDGJDH-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.36
Rot. Bonds6

About 2-(azepan-1-yl)-2-methyloct-7-en-3-ol

2-(azepan-1-yl)-2-methyloct-7-en-3-ol (PubChem CID 79050762) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyloct-7-en-3-ol.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyloct-7-en-3-ol
PubChem CID79050762
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name2-(azepan-1-yl)-2-methyloct-7-en-3-ol
SMILESC=CCCCC(O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C15H29NO/c1-4-5-8-11-14(17)15(2,3)16-12-9-6-7-10-13-16/h4,14,17H,1,5-13H2,2-3H3
InChIKeyMRSMBCJIXDGJDH-UHFFFAOYSA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 2-(azepan-1-yl)-2-methyloct-7-en-3-ol?
The IUPAC name of 2-(azepan-1-yl)-2-methyloct-7-en-3-ol (CID 79050762) is 2-(azepan-1-yl)-2-methyloct-7-en-3-ol.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyloct-7-en-3-ol?
The canonical SMILES for 2-(azepan-1-yl)-2-methyloct-7-en-3-ol is C=CCCCC(O)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyloct-7-en-3-ol?
The InChIKey is MRSMBCJIXDGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-4-5-8-11-14(17)15(2,3)16-12-9-6-7-10-13-16/h4,14,17H,1,5-13H2,2-3H3.
What are the key properties of 2-(azepan-1-yl)-2-methyloct-7-en-3-ol?
2-(azepan-1-yl)-2-methyloct-7-en-3-ol has a molecular weight of 239.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyloct-7-en-3-ol is sourced from PubChem (CID 79050762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).