(3-hex-3-enoyloxyphenyl) hex-3-enoate

C18H22O4 — CID 118415201

IUPAC(3-hex-3-enoyloxyphenyl) hex-3-enoate
SMILESCCC=CCC(=O)Oc1cccc(OC(=O)CC=CCC)c1
InChIInChI=1S/C18H22O4/c1-3-5-7-12-17(19)21-15-10-9-11-16(14-15)22-18(20)13-8-6-4-2/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyYDUZMLIWKWTVFR-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.21
Rot. Bonds8

About (3-hex-3-enoyloxyphenyl) hex-3-enoate

(3-hex-3-enoyloxyphenyl) hex-3-enoate (PubChem CID 118415201) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3-hex-3-enoyloxyphenyl) hex-3-enoate.

Molecular Properties

Compound Name(3-hex-3-enoyloxyphenyl) hex-3-enoate
PubChem CID118415201
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(3-hex-3-enoyloxyphenyl) hex-3-enoate
SMILESCCC=CCC(=O)Oc1cccc(OC(=O)CC=CCC)c1
InChIInChI=1S/C18H22O4/c1-3-5-7-12-17(19)21-15-10-9-11-16(14-15)22-18(20)13-8-6-4-2/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyYDUZMLIWKWTVFR-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450
(3-methoxyphenyl) but-3-enoate
CID 70109431
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
phenyl heptadec-3-enoate
CID 54292851
bis(3-methylphenyl) pentanedioate
CID 70246036
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
(3-hydroxyphenyl) pentanoate
CID 68903948
(3-phosphonooxyphenyl) propanoate
CID 174701500
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
3-pentanoyloxybenzoic acid
CID 54854776
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609

Frequently Asked Questions

What is the IUPAC name of (3-hex-3-enoyloxyphenyl) hex-3-enoate?
The IUPAC name of (3-hex-3-enoyloxyphenyl) hex-3-enoate (CID 118415201) is (3-hex-3-enoyloxyphenyl) hex-3-enoate.
What is the SMILES notation for (3-hex-3-enoyloxyphenyl) hex-3-enoate?
The canonical SMILES for (3-hex-3-enoyloxyphenyl) hex-3-enoate is CCC=CCC(=O)Oc1cccc(OC(=O)CC=CCC)c1.
What is the InChIKey of (3-hex-3-enoyloxyphenyl) hex-3-enoate?
The InChIKey is YDUZMLIWKWTVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-5-7-12-17(19)21-15-10-9-11-16(14-15)22-18(20)13-8-6-4-2/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of (3-hex-3-enoyloxyphenyl) hex-3-enoate?
(3-hex-3-enoyloxyphenyl) hex-3-enoate has a molecular weight of 302.37 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hex-3-enoyloxyphenyl) hex-3-enoate is sourced from PubChem (CID 118415201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).