7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate

C20H37BrO3 — CID 175496434

IUPAC7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate
SMILESCCCCCC/C=C\COCCCC(=O)OCCCCCCCBr
InChIInChI=1S/C20H37BrO3/c1-2-3-4-5-6-9-12-17-23-18-14-15-20(22)24-19-13-10-7-8-11-16-21/h9,12H,2-8,10-11,13-19H2,1H3/b12-9-
InChIKeyABTAFSISWBJUHN-XFXZXTDPSA-N
MW405.42 g/mol
LogP6.20
Rot. Bonds18

About 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate

7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate (PubChem CID 175496434) has the molecular formula C20H37BrO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate.

Molecular Properties

Compound Name7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate
PubChem CID175496434
Molecular FormulaC20H37BrO3
Molecular Weight405.42 g/mol
Exact Mass404.19
IUPAC Name7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate
SMILESCCCCCC/C=C\COCCCC(=O)OCCCCCCCBr
InChIInChI=1S/C20H37BrO3/c1-2-3-4-5-6-9-12-17-23-18-14-15-20(22)24-19-13-10-7-8-11-16-21/h9,12H,2-8,10-11,13-19H2,1H3/b12-9-
InChIKeyABTAFSISWBJUHN-XFXZXTDPSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxybut-2-enyl 6-bromohexanoate
CID 171777254
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
CID 175496430
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate?
The IUPAC name of 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate (CID 175496434) is 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate.
What is the SMILES notation for 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate?
The canonical SMILES for 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate is CCCCCC/C=C\COCCCC(=O)OCCCCCCCBr.
What is the InChIKey of 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate?
The InChIKey is ABTAFSISWBJUHN-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H37BrO3/c1-2-3-4-5-6-9-12-17-23-18-14-15-20(22)24-19-13-10-7-8-11-16-21/h9,12H,2-8,10-11,13-19H2,1H3/b12-9-.
What are the key properties of 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate?
7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate has a molecular weight of 405.42 g/mol, XLogP of 6.20, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate is sourced from PubChem (CID 175496434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).