(4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one

C26H38O6 — CID 163534361

IUPAC(4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one
SMILESC=CCC(O)CCCCC(=O)OCc1ccc(OC)cc1.C=CCC1CCCCC(=O)O1
InChIInChI=1S/C17H24O4.C9H14O2/c1-3-6-15(18)7-4-5-8-17(19)21-13-14-9-11-16(20-2)12-10-14;1-2-5-8-6-3-4-7-9(10)11-8/h3,9-12,15,18H,1,4-8,13H2,2H3;2,8H,1,3-7H2
InChIKeyDVRNORAYJLSTIT-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.28
Rot. Bonds12

About (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one

(4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one (PubChem CID 163534361) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one
PubChem CID163534361
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one
SMILESC=CCC(O)CCCCC(=O)OCc1ccc(OC)cc1.C=CCC1CCCCC(=O)O1
InChIInChI=1S/C17H24O4.C9H14O2/c1-3-6-15(18)7-4-5-8-17(19)21-13-14-9-11-16(20-2)12-10-14;1-2-5-8-6-3-4-7-9(10)11-8/h3,9-12,15,18H,1,4-8,13H2,2H3;2,8H,1,3-7H2
InChIKeyDVRNORAYJLSTIT-UHFFFAOYSA-N
XLogP5.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(7R)-7-prop-2-enyloxepan-2-one
CID 12914542
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
1-(4-methoxyphenyl)hex-5-en-3-ol
CID 73210923
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
propyl (6R)-6-hydroxynon-8-enoate
CID 101023843
(5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-one
CID 129394807
(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
CID 162393497
(4-methoxyphenyl)methyl (E)-2-methyl-3-[(2R)-5-oxooxolan-2-yl]prop-2-enoate
CID 11055378
[(2R)-5-oxooxolan-2-yl]methyl 9,10,12,13-tetrahydroxyoctadecanoate
CID 139634821

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one?
The IUPAC name of (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one (CID 163534361) is (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one.
What is the SMILES notation for (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one?
The canonical SMILES for (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one is C=CCC(O)CCCCC(=O)OCc1ccc(OC)cc1.C=CCC1CCCCC(=O)O1.
What is the InChIKey of (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one?
The InChIKey is DVRNORAYJLSTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C9H14O2/c1-3-6-15(18)7-4-5-8-17(19)21-13-14-9-11-16(20-2)12-10-14;1-2-5-8-6-3-4-7-9(10)11-8/h3,9-12,15,18H,1,4-8,13H2,2H3;2,8H,1,3-7H2.
What are the key properties of (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one?
(4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one has a molecular weight of 446.58 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 6-hydroxynon-8-enoate;7-prop-2-enyloxepan-2-one is sourced from PubChem (CID 163534361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).