hexadecan-1-ol;bis(prop-2-enoic acid)

C22H42O5 — CID 175738657

IUPAChexadecan-1-ol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O.2C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;2*1-2-3(4)5/h17H,2-16H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyHWUXGXYHIAJYOK-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.97
Rot. Bonds16

About hexadecan-1-ol;bis(prop-2-enoic acid)

hexadecan-1-ol;bis(prop-2-enoic acid) (PubChem CID 175738657) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is hexadecan-1-ol;bis(prop-2-enoic acid).

Molecular Properties

Compound Namehexadecan-1-ol;bis(prop-2-enoic acid)
PubChem CID175738657
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Namehexadecan-1-ol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O.2C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;2*1-2-3(4)5/h17H,2-16H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyHWUXGXYHIAJYOK-UHFFFAOYSA-N
XLogP5.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecan-1-ol;prop-2-enoic acid
CID 88814637
butan-1-ol;prop-2-enoic acid
CID 18402454
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
CID 159808494
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
decan-1-ol;decyl prop-2-enoate
CID 158001479
decane;pentan-1-ol;prop-1-ene
CID 174418987
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444

Frequently Asked Questions

What is the IUPAC name of hexadecan-1-ol;bis(prop-2-enoic acid)?
The IUPAC name of hexadecan-1-ol;bis(prop-2-enoic acid) (CID 175738657) is hexadecan-1-ol;bis(prop-2-enoic acid).
What is the SMILES notation for hexadecan-1-ol;bis(prop-2-enoic acid)?
The canonical SMILES for hexadecan-1-ol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCCCCCCCCCCCCCCCO.
What is the InChIKey of hexadecan-1-ol;bis(prop-2-enoic acid)?
The InChIKey is HWUXGXYHIAJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.2C3H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;2*1-2-3(4)5/h17H,2-16H2,1H3;2*2H,1H2,(H,4,5).
What are the key properties of hexadecan-1-ol;bis(prop-2-enoic acid)?
hexadecan-1-ol;bis(prop-2-enoic acid) has a molecular weight of 386.57 g/mol, XLogP of 5.97, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-1-ol;bis(prop-2-enoic acid) is sourced from PubChem (CID 175738657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).