6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid

C13H23ClO3 — CID 71331223

IUPAC6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid
SMILESC=C(C)C(Cl)CCC(C)=CCO.CCC(=O)O
InChIInChI=1S/C10H17ClO.C3H6O2/c1-8(2)10(11)5-4-9(3)6-7-12;1-2-3(4)5/h6,10,12H,1,4-5,7H2,2-3H3;2H2,1H3,(H,4,5)
InChIKeyGMJLIXKMFNDLNY-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.37
Rot. Bonds6

About 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid

6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid (PubChem CID 71331223) has the molecular formula C13H23ClO3 and a molecular weight of 262.78 g/mol. Its IUPAC name is 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid.

Molecular Properties

Compound Name6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid
PubChem CID71331223
Molecular FormulaC13H23ClO3
Molecular Weight262.78 g/mol
Exact Mass262.13
IUPAC Name6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid
SMILESC=C(C)C(Cl)CCC(C)=CCO.CCC(=O)O
InChIInChI=1S/C10H17ClO.C3H6O2/c1-8(2)10(11)5-4-9(3)6-7-12;1-2-3(4)5/h6,10,12H,1,4-5,7H2,2-3H3;2H2,1H3,(H,4,5)
InChIKeyGMJLIXKMFNDLNY-UHFFFAOYSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylpent-2-ene-1,5-diol;propanoic acid
CID 71447026
6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-ol
CID 76711660
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
CID 14603983
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
propanoic acid;1,1,2,2-tetrachloroethane
CID 21185452
8-hydroxy-2,6-dimethyloct-6-en-3-one
CID 54166148
3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol
CID 72753022
actinium;bis(3-methylhex-2-en-1-ol)
CID 160943648
(3R,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
CID 163039097
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
CID 71403970
but-2-ene-1,4-diol;propanoic acid
CID 71351033

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid?
The IUPAC name of 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid (CID 71331223) is 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid.
What is the SMILES notation for 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid?
The canonical SMILES for 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid is C=C(C)C(Cl)CCC(C)=CCO.CCC(=O)O.
What is the InChIKey of 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid?
The InChIKey is GMJLIXKMFNDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO.C3H6O2/c1-8(2)10(11)5-4-9(3)6-7-12;1-2-3(4)5/h6,10,12H,1,4-5,7H2,2-3H3;2H2,1H3,(H,4,5).
What are the key properties of 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid?
6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid has a molecular weight of 262.78 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,7-dimethylocta-2,7-dien-1-ol;propanoic acid is sourced from PubChem (CID 71331223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).