propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate

C16H28O3 — CID 162403588

IUPACpropan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
SMILESC=C[C@@H](CCC(=O)OC(C)C)[C@@H](O)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-4-13(10-11-15(17)19-12(2)3)16(18)14-8-6-5-7-9-14/h4,12-14,16,18H,1,5-11H2,2-3H3/t13-,16+/m0/s1
InChIKeyDNJDNBNUBVELEK-XJKSGUPXSA-N
MW268.40 g/mol
LogP3.46
Rot. Bonds7

About propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate

propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate (PubChem CID 162403588) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
PubChem CID162403588
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namepropan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
SMILESC=C[C@@H](CCC(=O)OC(C)C)[C@@H](O)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-4-13(10-11-15(17)19-12(2)3)16(18)14-8-6-5-7-9-14/h4,12-14,16,18H,1,5-11H2,2-3H3/t13-,16+/m0/s1
InChIKeyDNJDNBNUBVELEK-XJKSGUPXSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10512730
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one
CID 11735959
(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
CID 11858826
methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
CID 101442847
Ethyl 5-hydroxy-2,2-dimethyloct-7-enoate
CID 101473123
dimethyl 2-[(2S,3R)-2-ethenyl-3-hydroxyundecyl]propanedioate
CID 101544603
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846020
diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
CID 134861208
ethyl (6R)-5-hydroxy-2,2,6-trimethyloct-7-enoate
CID 134964543
ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate
CID 134964545

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate?
The IUPAC name of propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate (CID 162403588) is propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate.
What is the SMILES notation for propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate?
The canonical SMILES for propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate is C=C[C@@H](CCC(=O)OC(C)C)[C@@H](O)C1CCCCC1.
What is the InChIKey of propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate?
The InChIKey is DNJDNBNUBVELEK-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-13(10-11-15(17)19-12(2)3)16(18)14-8-6-5-7-9-14/h4,12-14,16,18H,1,5-11H2,2-3H3/t13-,16+/m0/s1.
What are the key properties of propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate?
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate has a molecular weight of 268.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate is sourced from PubChem (CID 162403588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).