(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid

C16H22O2 — CID 6435522

IUPAC(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid
SMILESC/C(=C/C(=O)O)CCCC(C)(C)c1ccccc1
InChIInChI=1S/C16H22O2/c1-13(12-15(17)18)8-7-11-16(2,3)14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,17,18)/b13-12-
InChIKeyZHNWDZZPTMYOST-SEYXRHQNSA-N
MW246.35 g/mol
LogP4.17
Rot. Bonds6

About (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid

(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid (PubChem CID 6435522) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid.

Molecular Properties

Compound Name(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid
PubChem CID6435522
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid
SMILESC/C(=C/C(=O)O)CCCC(C)(C)c1ccccc1
InChIInChI=1S/C16H22O2/c1-13(12-15(17)18)8-7-11-16(2,3)14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,17,18)/b13-12-
InChIKeyZHNWDZZPTMYOST-SEYXRHQNSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid?
The IUPAC name of (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid (CID 6435522) is (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid.
What is the SMILES notation for (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid?
The canonical SMILES for (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid is C/C(=C/C(=O)O)CCCC(C)(C)c1ccccc1.
What is the InChIKey of (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid?
The InChIKey is ZHNWDZZPTMYOST-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(12-15(17)18)8-7-11-16(2,3)14-9-5-4-6-10-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,17,18)/b13-12-.
What are the key properties of (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid?
(Z)-3,7-dimethyl-7-phenyloct-2-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-dimethyl-7-phenyloct-2-enoic acid is sourced from PubChem (CID 6435522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).