[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate

C22H32O4 — CID 10893760

IUPAC[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
SMILESC=CCCC[C@H](C)C(=O)O[C@@H](CC=C)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O4/c1-6-8-9-11-17(3)22(23)26-21(10-7-2)18(4)25-16-19-12-14-20(24-5)15-13-19/h6-7,12-15,17-18,21H,1-2,8-11,16H2,3-5H3/t17-,18-,21-/m0/s1
InChIKeyBNTMWBDSMXYDMW-WFXMLNOXSA-N
MW360.49 g/mol
LogP5.08
Rot. Bonds13

About [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate

[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate (PubChem CID 10893760) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate.

Molecular Properties

Compound Name[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
PubChem CID10893760
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
SMILESC=CCCC[C@H](C)C(=O)O[C@@H](CC=C)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O4/c1-6-8-9-11-17(3)22(23)26-21(10-7-2)18(4)25-16-19-12-14-20(24-5)15-13-19/h6-7,12-15,17-18,21H,1-2,8-11,16H2,3-5H3/t17-,18-,21-/m0/s1
InChIKeyBNTMWBDSMXYDMW-WFXMLNOXSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 121458348
2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 78069334
[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate
CID 11478142
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 142724537
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(5R)-5-[(4-methoxyphenyl)methoxy]hept-6-enal
CID 71665399
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
CID 87287062
(3R)-1-[(4-methoxyphenyl)methoxy]non-8-en-3-amine
CID 71480450
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
CID 162393497

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate?
The IUPAC name of [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate (CID 10893760) is [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate.
What is the SMILES notation for [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate?
The canonical SMILES for [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate is C=CCCC[C@H](C)C(=O)O[C@@H](CC=C)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate?
The InChIKey is BNTMWBDSMXYDMW-WFXMLNOXSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-8-9-11-17(3)22(23)26-21(10-7-2)18(4)25-16-19-12-14-20(24-5)15-13-19/h6-7,12-15,17-18,21H,1-2,8-11,16H2,3-5H3/t17-,18-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate?
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate has a molecular weight of 360.49 g/mol, XLogP of 5.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate is sourced from PubChem (CID 10893760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).