methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate

C9H16O3 — CID 102528488

IUPACmethyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate
SMILESC=CC[C@@H](C)[C@@H](O)CC(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-7(2)8(10)6-9(11)12-3/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyKJPBLSLHAHERME-SFYZADRCSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds5

About methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate

methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate (PubChem CID 102528488) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate
PubChem CID102528488
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate
SMILESC=CC[C@@H](C)[C@@H](O)CC(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-7(2)8(10)6-9(11)12-3/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyKJPBLSLHAHERME-SFYZADRCSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
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

4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
(6Z,9Z,12Z,15Z)-3-hydroxy-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate
CID 129320327
(E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 129008872
Methyl 3-hydroxy-2,3-dimethylhept-6-enoate
CID 6421448
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
Methyl (2r,3s)-2,3-dimethyl-3-ethyl-2-(1(s)-hydroxyethyl)-4-pentenoate
CID 177255964
Methyl 3-hydroxyhept-6-enoate
CID 13093092
3-Hydroxy-2-methylhept-6-enoic acid
CID 14924162
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
4-Ethyl-3-hydroxyhept-6-enoic acid
CID 86646121
methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate
CID 54453795
Ethyl 6-hydroxycyclohex-3-ene-1-carboxylate
CID 556340

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate?
The IUPAC name of methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate (CID 102528488) is methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate.
What is the SMILES notation for methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate?
The canonical SMILES for methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate is C=CC[C@@H](C)[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate?
The InChIKey is KJPBLSLHAHERME-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-7(2)8(10)6-9(11)12-3/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate?
methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-hydroxy-4-methylhept-6-enoate is sourced from PubChem (CID 102528488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).