[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate

C20H26O3 — CID 154711681

IUPAC[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate
SMILESCCCCCC/C(=C/C#CC(C)(C)O)OC(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-4-5-6-10-14-18(15-11-16-20(2,3)22)23-19(21)17-12-8-7-9-13-17/h7-9,12-13,15,22H,4-6,10,14H2,1-3H3/b18-15-
InChIKeyWZHBPBDUMHSFRJ-SDXDJHTJSA-N
MW314.43 g/mol
LogP4.47
Rot. Bonds7

About [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate

[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate (PubChem CID 154711681) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate.

Molecular Properties

Compound Name[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate
PubChem CID154711681
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate
SMILESCCCCCC/C(=C/C#CC(C)(C)O)OC(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-4-5-6-10-14-18(15-11-16-20(2,3)22)23-19(21)17-12-8-7-9-13-17/h7-9,12-13,15,22H,4-6,10,14H2,1-3H3/b18-15-
InChIKeyWZHBPBDUMHSFRJ-SDXDJHTJSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
2,2-dimethylundec-5-en-5-yl benzoate
CID 175386577
non-1-en-2-yl benzoate
CID 18421349
methyl benzoate;undecan-6-one
CID 174958584
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
N'-tert-butyl-N'-undecanoylbenzohydrazide
CID 67922028
N'-tert-butyl-N'-decanoylbenzohydrazide
CID 67921881
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
dibenzoyl octanedioate
CID 175475842
methyl benzoate;pentane
CID 142510193
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate?
The IUPAC name of [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate (CID 154711681) is [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate.
What is the SMILES notation for [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate?
The canonical SMILES for [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate is CCCCCC/C(=C/C#CC(C)(C)O)OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate?
The InChIKey is WZHBPBDUMHSFRJ-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H26O3/c1-4-5-6-10-14-18(15-11-16-20(2,3)22)23-19(21)17-12-8-7-9-13-17/h7-9,12-13,15,22H,4-6,10,14H2,1-3H3/b18-15-.
What are the key properties of [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate?
[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate has a molecular weight of 314.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate is sourced from PubChem (CID 154711681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).