butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate

C17H30O2 — CID 13465313

IUPACbutyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1CCCC
InChIInChI=1S/C17H30O2/c1-5-7-9-15-11-13(3)14(4)12-16(15)17(18)19-10-8-6-2/h15-16H,5-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyKDVPHMQRRCMDRN-HZPDHXFCSA-N
MW266.42 g/mol
LogP4.88
Rot. Bonds7

About butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate

butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 13465313) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebutyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID13465313
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namebutyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1CCCC
InChIInChI=1S/C17H30O2/c1-5-7-9-15-11-13(3)14(4)12-16(15)17(18)19-10-8-6-2/h15-16H,5-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyKDVPHMQRRCMDRN-HZPDHXFCSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
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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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Octyldodecyl Erucate
CID 57478457
Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500

Frequently Asked Questions

What is the IUPAC name of butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 13465313) is butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1CCCC.
What is the InChIKey of butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is KDVPHMQRRCMDRN-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-7-9-15-11-13(3)14(4)12-16(15)17(18)19-10-8-6-2/h15-16H,5-12H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 266.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 13465313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).