3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene

C26H40O2 — CID 170567584

IUPAC3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene
SMILESC=C(CC(C)C(CCC)C(=O)O)C1=C(C)CCC1.C=C/C=C\C(=C/C)C(=C)C
InChIInChI=1S/C16H26O2.C10H14/c1-5-7-15(16(17)18)13(4)10-12(3)14-9-6-8-11(14)2;1-5-7-8-10(6-2)9(3)4/h13,15H,3,5-10H2,1-2,4H3,(H,17,18);5-8H,1,3H2,2,4H3/b;8-7-,10-6+
InChIKeyHOGVMXMXTJABHY-XARZQLPJSA-N
MW384.60 g/mol
LogP7.82
Rot. Bonds10

About 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene

3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene (PubChem CID 170567584) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene
PubChem CID170567584
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene
SMILESC=C(CC(C)C(CCC)C(=O)O)C1=C(C)CCC1.C=C/C=C\C(=C/C)C(=C)C
InChIInChI=1S/C16H26O2.C10H14/c1-5-7-15(16(17)18)13(4)10-12(3)14-9-6-8-11(14)2;1-5-7-8-10(6-2)9(3)4/h13,15H,3,5-10H2,1-2,4H3,(H,17,18);5-8H,1,3H2,2,4H3/b;8-7-,10-6+
InChIKeyHOGVMXMXTJABHY-XARZQLPJSA-N
XLogP7.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene?
The IUPAC name of 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene (CID 170567584) is 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene.
What is the SMILES notation for 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene?
The canonical SMILES for 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene is C=C(CC(C)C(CCC)C(=O)O)C1=C(C)CCC1.C=C/C=C\C(=C/C)C(=C)C.
What is the InChIKey of 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene?
The InChIKey is HOGVMXMXTJABHY-XARZQLPJSA-N. The full InChI is InChI=1S/C16H26O2.C10H14/c1-5-7-15(16(17)18)13(4)10-12(3)14-9-6-8-11(14)2;1-5-7-8-10(6-2)9(3)4/h13,15H,3,5-10H2,1-2,4H3,(H,17,18);5-8H,1,3H2,2,4H3/b;8-7-,10-6+.
What are the key properties of 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene?
3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene has a molecular weight of 384.60 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylcyclopenten-1-yl)-2-propylhex-5-enoic acid;(3Z,5E)-5-prop-1-en-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 170567584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).