1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one

C16H28O2 — CID 139248699

IUPAC1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@]1(O)C=CCCCC1
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-9-12-15(17)16(18)13-10-7-8-11-14-16/h10,13,18H,2-9,11-12,14H2,1H3/t16-/m0/s1
InChIKeyDRAIERIEVQJXOP-INIZCTEOSA-N
MW252.40 g/mol
LogP4.17
Rot. Bonds8

About 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one

1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one (PubChem CID 139248699) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one
PubChem CID139248699
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@]1(O)C=CCCCC1
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-9-12-15(17)16(18)13-10-7-8-11-14-16/h10,13,18H,2-9,11-12,14H2,1H3/t16-/m0/s1
InChIKeyDRAIERIEVQJXOP-INIZCTEOSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.17
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 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one?
The IUPAC name of 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one (CID 139248699) is 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one.
What is the SMILES notation for 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one?
The canonical SMILES for 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one is CCCCCCCCC(=O)[C@]1(O)C=CCCCC1.
What is the InChIKey of 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one?
The InChIKey is DRAIERIEVQJXOP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-6-9-12-15(17)16(18)13-10-7-8-11-14-16/h10,13,18H,2-9,11-12,14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one?
1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-hydroxycyclohept-2-en-1-yl]nonan-1-one is sourced from PubChem (CID 139248699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).