propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate

C14H22O3 — CID 135080282

IUPACpropan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate
SMILESC=CC[C@H](C(C=C)C=C)[C@@H](O)C(=O)OC(C)C
InChIInChI=1S/C14H22O3/c1-6-9-12(11(7-2)8-3)13(15)14(16)17-10(4)5/h6-8,10-13,15H,1-3,9H2,4-5H3/t12-,13-/m1/s1
InChIKeyVWWBHMXJJKCHOC-CHWSQXEVSA-N
MW238.33 g/mol
LogP2.48
Rot. Bonds8

About propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate

propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate (PubChem CID 135080282) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate
PubChem CID135080282
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namepropan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate
SMILESC=CC[C@H](C(C=C)C=C)[C@@H](O)C(=O)OC(C)C
InChIInChI=1S/C14H22O3/c1-6-9-12(11(7-2)8-3)13(15)14(16)17-10(4)5/h6-8,10-13,15H,1-3,9H2,4-5H3/t12-,13-/m1/s1
InChIKeyVWWBHMXJJKCHOC-CHWSQXEVSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.48
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

diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
Propanoic acid, 2-ahydroxy-a, 3-acyclohexen-a1-aylmethyl ester
CID 132214612
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546
prop-2-enyl (2S)-2-hydroxy-4-methylpentanoate
CID 21676741
Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate
CID 21862973
propan-2-yl (2R,3S)-2,3-bis(ethenyl)-2-hydroxyhexanoate
CID 11031563
propan-2-yl (2R,3R)-2,3-bis(ethenyl)-2-hydroxyhexanoate
CID 11053351
Propan-2-yl 2-ethenyl-2-hydroxy-4-methylpent-4-enoate
CID 11127238
propan-2-yl (Z,2S,3R)-2-hydroxy-3-methylnon-4-enoate
CID 13673793
Propan-2-yl 2,3-bis(ethenyl)-2-hydroxyhexanoate
CID 85373686
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
(3R,4R,5R)-5-ethenyl-3-hydroxy-4-prop-2-enyloxan-2-one
CID 130839596

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate?
The IUPAC name of propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate (CID 135080282) is propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate.
What is the SMILES notation for propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate?
The canonical SMILES for propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate is C=CC[C@H](C(C=C)C=C)[C@@H](O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate?
The InChIKey is VWWBHMXJJKCHOC-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-9-12(11(7-2)8-3)13(15)14(16)17-10(4)5/h6-8,10-13,15H,1-3,9H2,4-5H3/t12-,13-/m1/s1.
What are the key properties of propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate?
propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate is sourced from PubChem (CID 135080282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).