methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride

C55H79ClO8 — CID 160948872

IUPACmethyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride
SMILESCCCCCC/C=C\CCCOc1cccc(C(=O)Cl)c1.CCCCCC/C=C\CCCOc1cccc(C(=O)O)c1.CCCCCC/C=C\CCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C19H28O3.C18H25ClO2.C18H26O3/c1-3-4-5-6-7-8-9-10-11-15-22-18-14-12-13-17(16-18)19(20)21-2;2*1-2-3-4-5-6-7-8-9-10-14-21-17-13-11-12-16(15-17)18(19)20/h8-9,12-14,16H,3-7,10-11,15H2,1-2H3;7-8,11-13,15H,2-6,9-10,14H2,1H3;7-8,11-13,15H,2-6,9-10,14H2,1H3,(H,19,20)/b9-8-;2*8-7-
InChIKeySVMJEIQUBYSDSD-UJSHPDCMSA-N
MW903.68 g/mol
LogP15.98
Rot. Bonds33

About methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride

methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride (PubChem CID 160948872) has the molecular formula C55H79ClO8 and a molecular weight of 903.68 g/mol. Its IUPAC name is methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride.

Molecular Properties

Compound Namemethyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride
PubChem CID160948872
Molecular FormulaC55H79ClO8
Molecular Weight903.68 g/mol
Exact Mass902.55
IUPAC Namemethyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride
SMILESCCCCCC/C=C\CCCOc1cccc(C(=O)Cl)c1.CCCCCC/C=C\CCCOc1cccc(C(=O)O)c1.CCCCCC/C=C\CCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C19H28O3.C18H25ClO2.C18H26O3/c1-3-4-5-6-7-8-9-10-11-15-22-18-14-12-13-17(16-18)19(20)21-2;2*1-2-3-4-5-6-7-8-9-10-14-21-17-13-11-12-16(15-17)18(19)20/h8-9,12-14,16H,3-7,10-11,15H2,1-2H3;7-8,11-13,15H,2-6,9-10,14H2,1H3;7-8,11-13,15H,2-6,9-10,14H2,1H3,(H,19,20)/b9-8-;2*8-7-
InChIKeySVMJEIQUBYSDSD-UJSHPDCMSA-N
XLogP15.98
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.68
LogP ≤ 515.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 72706029
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methyl 4-dec-4-enoxybenzoate
CID 54171291
methyl 4-[(E)-dec-4-enoxy]benzoate
CID 18521044
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
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methyl 3-ethoxybenzoate
CID 3267781
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
1-(3-henicosoxyphenyl)ethanone
CID 23127401
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride?
The IUPAC name of methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride (CID 160948872) is methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride.
What is the SMILES notation for methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride?
The canonical SMILES for methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride is CCCCCC/C=C\CCCOc1cccc(C(=O)Cl)c1.CCCCCC/C=C\CCCOc1cccc(C(=O)O)c1.CCCCCC/C=C\CCCOc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride?
The InChIKey is SVMJEIQUBYSDSD-UJSHPDCMSA-N. The full InChI is InChI=1S/C19H28O3.C18H25ClO2.C18H26O3/c1-3-4-5-6-7-8-9-10-11-15-22-18-14-12-13-17(16-18)19(20)21-2;2*1-2-3-4-5-6-7-8-9-10-14-21-17-13-11-12-16(15-17)18(19)20/h8-9,12-14,16H,3-7,10-11,15H2,1-2H3;7-8,11-13,15H,2-6,9-10,14H2,1H3;7-8,11-13,15H,2-6,9-10,14H2,1H3,(H,19,20)/b9-8-;2*8-7-.
What are the key properties of methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride?
methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride has a molecular weight of 903.68 g/mol, XLogP of 15.98, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride is sourced from PubChem (CID 160948872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).