5,8-dimethyl-5-propylnon-2-enoic acid

C14H26O2 — CID 123496986

IUPAC5,8-dimethyl-5-propylnon-2-enoic acid
SMILESCCCC(C)(CC=CC(=O)O)CCC(C)C
InChIInChI=1S/C14H26O2/c1-5-9-14(4,11-8-12(2)3)10-6-7-13(15)16/h6-7,12H,5,8-11H2,1-4H3,(H,15,16)
InChIKeyAEMSMUJIMUDUAW-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.26
Rot. Bonds8

About 5,8-dimethyl-5-propylnon-2-enoic acid

5,8-dimethyl-5-propylnon-2-enoic acid (PubChem CID 123496986) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5,8-dimethyl-5-propylnon-2-enoic acid.

Molecular Properties

Compound Name5,8-dimethyl-5-propylnon-2-enoic acid
PubChem CID123496986
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name5,8-dimethyl-5-propylnon-2-enoic acid
SMILESCCCC(C)(CC=CC(=O)O)CCC(C)C
InChIInChI=1S/C14H26O2/c1-5-9-14(4,11-8-12(2)3)10-6-7-13(15)16/h6-7,12H,5,8-11H2,1-4H3,(H,15,16)
InChIKeyAEMSMUJIMUDUAW-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.26
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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Related Compounds

Retinoic Acid
CID 444795
9-Cis-Retinoic Acid
CID 449171
Isotretinoin
CID 5282379
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 5538
9,13-Di-cis-retinoic acid
CID 6419708
3-Cyclohexyl-2-butenoic acid
CID 71704
11-cis-Retinoic acid
CID 9796370
(2E)-3-(2,6,6-trimethylcyclohex-1-en-1-yl)prop-2-enoic acid
CID 5383969
cis-11-Methyl-2-dodecenoic acid
CID 11469920
2-Octenoic acid, 4-ethyl-, (2Z)-
CID 5354605
(2E)-3-cyclohexylprop-2-enoic acid
CID 5382614
(2E)-4-ethyl-2-octenoic acid
CID 5916286

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-5-propylnon-2-enoic acid?
The IUPAC name of 5,8-dimethyl-5-propylnon-2-enoic acid (CID 123496986) is 5,8-dimethyl-5-propylnon-2-enoic acid.
What is the SMILES notation for 5,8-dimethyl-5-propylnon-2-enoic acid?
The canonical SMILES for 5,8-dimethyl-5-propylnon-2-enoic acid is CCCC(C)(CC=CC(=O)O)CCC(C)C.
What is the InChIKey of 5,8-dimethyl-5-propylnon-2-enoic acid?
The InChIKey is AEMSMUJIMUDUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-9-14(4,11-8-12(2)3)10-6-7-13(15)16/h6-7,12H,5,8-11H2,1-4H3,(H,15,16).
What are the key properties of 5,8-dimethyl-5-propylnon-2-enoic acid?
5,8-dimethyl-5-propylnon-2-enoic acid has a molecular weight of 226.36 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-5-propylnon-2-enoic acid is sourced from PubChem (CID 123496986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).