methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate

C18H26O4 — CID 19874730

IUPACmethyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
SMILESC=CCC(CCC(=O)OC)OCCCOCc1ccccc1
InChIInChI=1S/C18H26O4/c1-3-8-17(11-12-18(19)20-2)22-14-7-13-21-15-16-9-5-4-6-10-16/h3-6,9-10,17H,1,7-8,11-15H2,2H3
InChIKeyWNCLOMSABJOXRT-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.51
Rot. Bonds12

About methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate

methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate (PubChem CID 19874730) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate.

Molecular Properties

Compound Namemethyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
PubChem CID19874730
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
SMILESC=CCC(CCC(=O)OC)OCCCOCc1ccccc1
InChIInChI=1S/C18H26O4/c1-3-8-17(11-12-18(19)20-2)22-14-7-13-21-15-16-9-5-4-6-10-16/h3-6,9-10,17H,1,7-8,11-15H2,2H3
InChIKeyWNCLOMSABJOXRT-UHFFFAOYSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.51
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'}

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Related Compounds

methyl 8-phenylmethoxyoctanoate
CID 562206
N-[3-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxypropyl]hydroxylamine
CID 166843275
methyl 9-(benzylamino)undec-10-enoate
CID 134838950
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 11025634
[(3R)-3-pent-4-enoxyhex-5-enyl]benzene
CID 134882651
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
CID 10475514
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate?
The IUPAC name of methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate (CID 19874730) is methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate.
What is the SMILES notation for methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate?
The canonical SMILES for methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate is C=CCC(CCC(=O)OC)OCCCOCc1ccccc1.
What is the InChIKey of methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate?
The InChIKey is WNCLOMSABJOXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-8-17(11-12-18(19)20-2)22-14-7-13-21-15-16-9-5-4-6-10-16/h3-6,9-10,17H,1,7-8,11-15H2,2H3.
What are the key properties of methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate?
methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate is sourced from PubChem (CID 19874730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).