methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate

C16H22O4 — CID 140781645

IUPACmethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)OCCCCCCO
InChIInChI=1S/C16H22O4/c1-19-16(18)15(13-14-9-5-4-6-10-14)20-12-8-3-2-7-11-17/h4-6,9-10,13,17H,2-3,7-8,11-12H2,1H3
InChIKeyNMLGZHZYWLIRPV-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds9

About methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate

methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate (PubChem CID 140781645) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
PubChem CID140781645
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)OCCCCCCO
InChIInChI=1S/C16H22O4/c1-19-16(18)15(13-14-9-5-4-6-10-14)20-12-8-3-2-7-11-17/h4-6,9-10,13,17H,2-3,7-8,11-12H2,1H3
InChIKeyNMLGZHZYWLIRPV-UHFFFAOYSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-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

ethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 141374612
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
3-(1-phenylprop-1-en-2-yloxy)propan-1-ol
CID 70184995
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
CID 87853239

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate?
The IUPAC name of methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate (CID 140781645) is methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate?
The canonical SMILES for methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate is COC(=O)C(=Cc1ccccc1)OCCCCCCO.
What is the InChIKey of methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate?
The InChIKey is NMLGZHZYWLIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-16(18)15(13-14-9-5-4-6-10-14)20-12-8-3-2-7-11-17/h4-6,9-10,13,17H,2-3,7-8,11-12H2,1H3.
What are the key properties of methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate?
methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate is sourced from PubChem (CID 140781645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).