(1R,4S)-2-butylcyclohept-2-ene-1,4-diol

C11H20O2 — CID 56654610

IUPAC(1R,4S)-2-butylcyclohept-2-ene-1,4-diol
SMILESCCCCC1=C[C@@H](O)CCC[C@H]1O
InChIInChI=1S/C11H20O2/c1-2-3-5-9-8-10(12)6-4-7-11(9)13/h8,10-13H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyREMWXXFSSAVLGT-WDEREUQCSA-N
MW184.28 g/mol
LogP2.01
Rot. Bonds3

About (1R,4S)-2-butylcyclohept-2-ene-1,4-diol

(1R,4S)-2-butylcyclohept-2-ene-1,4-diol (PubChem CID 56654610) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1R,4S)-2-butylcyclohept-2-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S)-2-butylcyclohept-2-ene-1,4-diol
PubChem CID56654610
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(1R,4S)-2-butylcyclohept-2-ene-1,4-diol
SMILESCCCCC1=C[C@@H](O)CCC[C@H]1O
InChIInChI=1S/C11H20O2/c1-2-3-5-9-8-10(12)6-4-7-11(9)13/h8,10-13H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyREMWXXFSSAVLGT-WDEREUQCSA-N
XLogP2.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyldec-3-en-5-ol
CID 6441135
4-Methyl-3-decen-5-ol
CID 163336
Boletinin C
CID 10426301
Boletinin D
CID 11416024
boletinin B
CID 11723673
cis-Piperitenol
CID 6429050
8-Hydroxy geraniol
CID 6430784
2-Undecen-4-ol
CID 5366258
Decene-2-ol-4
CID 6429384
6-Methyl-2-methylene-6-octene-1,3,8-triol
CID 131752432
(2E,6R)-3,7-dimethylocta-2,7-diene-1,6-diol
CID 11229042
(1S,5R,8E)-10,10-dimethyl-2,6-dimethylidenecycloundec-8-ene-1,5-diol
CID 15624790

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-butylcyclohept-2-ene-1,4-diol?
The IUPAC name of (1R,4S)-2-butylcyclohept-2-ene-1,4-diol (CID 56654610) is (1R,4S)-2-butylcyclohept-2-ene-1,4-diol.
What is the SMILES notation for (1R,4S)-2-butylcyclohept-2-ene-1,4-diol?
The canonical SMILES for (1R,4S)-2-butylcyclohept-2-ene-1,4-diol is CCCCC1=C[C@@H](O)CCC[C@H]1O.
What is the InChIKey of (1R,4S)-2-butylcyclohept-2-ene-1,4-diol?
The InChIKey is REMWXXFSSAVLGT-WDEREUQCSA-N. The full InChI is InChI=1S/C11H20O2/c1-2-3-5-9-8-10(12)6-4-7-11(9)13/h8,10-13H,2-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,4S)-2-butylcyclohept-2-ene-1,4-diol?
(1R,4S)-2-butylcyclohept-2-ene-1,4-diol has a molecular weight of 184.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-butylcyclohept-2-ene-1,4-diol is sourced from PubChem (CID 56654610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).