(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate

C27H34O4 — CID 23126060

IUPAC(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
SMILESC=CCC(OC(=O)c1ccccc1)C(CCC)(CCC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C27H34O4/c1-5-14-24(31-26(29)23-17-12-9-13-18-23)27(19-6-2,20-7-3)21(4)30-25(28)22-15-10-8-11-16-22/h5,8-13,15-18,21,24H,1,6-7,14,19-20H2,2-4H3
InChIKeyGNMDXBBISBQTPU-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.62
Rot. Bonds12

About (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate

(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate (PubChem CID 23126060) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
PubChem CID23126060
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
SMILESC=CCC(OC(=O)c1ccccc1)C(CCC)(CCC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C27H34O4/c1-5-14-24(31-26(29)23-17-12-9-13-18-23)27(19-6-2,20-7-3)21(4)30-25(28)22-15-10-8-11-16-22/h5,8-13,15-18,21,24H,1,6-7,14,19-20H2,2-4H3
InChIKeyGNMDXBBISBQTPU-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551640
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate?
The IUPAC name of (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate (CID 23126060) is (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate is C=CCC(OC(=O)c1ccccc1)C(CCC)(CCC)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate?
The InChIKey is GNMDXBBISBQTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-5-14-24(31-26(29)23-17-12-9-13-18-23)27(19-6-2,20-7-3)21(4)30-25(28)22-15-10-8-11-16-22/h5,8-13,15-18,21,24H,1,6-7,14,19-20H2,2-4H3.
What are the key properties of (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate?
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate has a molecular weight of 422.57 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate is sourced from PubChem (CID 23126060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).