benzoic acid;heptane-2,4-diol;5-methylidenedecane

C32H50O6 — CID 173490078

IUPACbenzoic acid;heptane-2,4-diol;5-methylidenedecane
SMILESC=C(CCCC)CCCCC.CCCC(O)CC(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H22.2C7H6O2.C7H16O2/c1-4-6-8-10-11(3)9-7-5-2;2*8-7(9)6-4-2-1-3-5-6;1-3-4-7(9)5-6(2)8/h3-10H2,1-2H3;2*1-5H,(H,8,9);6-9H,3-5H2,1-2H3
InChIKeyRRONKGOYCRSHKE-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.00
Rot. Bonds13

About benzoic acid;heptane-2,4-diol;5-methylidenedecane

benzoic acid;heptane-2,4-diol;5-methylidenedecane (PubChem CID 173490078) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is benzoic acid;heptane-2,4-diol;5-methylidenedecane.

Molecular Properties

Compound Namebenzoic acid;heptane-2,4-diol;5-methylidenedecane
PubChem CID173490078
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Namebenzoic acid;heptane-2,4-diol;5-methylidenedecane
SMILESC=C(CCCC)CCCCC.CCCC(O)CC(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H22.2C7H6O2.C7H16O2/c1-4-6-8-10-11(3)9-7-5-2;2*8-7(9)6-4-2-1-3-5-6;1-3-4-7(9)5-6(2)8/h3-10H2,1-2H3;2*1-5H,(H,8,9);6-9H,3-5H2,1-2H3
InChIKeyRRONKGOYCRSHKE-UHFFFAOYSA-N
XLogP8.00
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;heptane-2,4-diol;5-methylidenedecane?
The IUPAC name of benzoic acid;heptane-2,4-diol;5-methylidenedecane (CID 173490078) is benzoic acid;heptane-2,4-diol;5-methylidenedecane.
What is the SMILES notation for benzoic acid;heptane-2,4-diol;5-methylidenedecane?
The canonical SMILES for benzoic acid;heptane-2,4-diol;5-methylidenedecane is C=C(CCCC)CCCCC.CCCC(O)CC(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;heptane-2,4-diol;5-methylidenedecane?
The InChIKey is RRONKGOYCRSHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.2C7H6O2.C7H16O2/c1-4-6-8-10-11(3)9-7-5-2;2*8-7(9)6-4-2-1-3-5-6;1-3-4-7(9)5-6(2)8/h3-10H2,1-2H3;2*1-5H,(H,8,9);6-9H,3-5H2,1-2H3.
What are the key properties of benzoic acid;heptane-2,4-diol;5-methylidenedecane?
benzoic acid;heptane-2,4-diol;5-methylidenedecane has a molecular weight of 530.75 g/mol, XLogP of 8.00, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;heptane-2,4-diol;5-methylidenedecane is sourced from PubChem (CID 173490078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).