ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine

C24H47NO5 — CID 174655132

IUPACethane-1,2-diol;furan-2,5-dione;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.O=C1C=CC(=O)O1.OCCO
InChIInChI=1S/C18H39N.C4H2O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;5-3-1-2-4(6)7-3;3-1-2-4/h2-19H2,1H3;1-2H;3-4H,1-2H2
InChIKeyZZVWMQKYHXRNTN-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.80
Rot. Bonds17

About ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine

ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine (PubChem CID 174655132) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine.

Molecular Properties

Compound Nameethane-1,2-diol;furan-2,5-dione;octadecan-1-amine
PubChem CID174655132
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Nameethane-1,2-diol;furan-2,5-dione;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.O=C1C=CC(=O)O1.OCCO
InChIInChI=1S/C18H39N.C4H2O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;5-3-1-2-4(6)7-3;3-1-2-4/h2-19H2,1H3;1-2H;3-4H,1-2H2
InChIKeyZZVWMQKYHXRNTN-UHFFFAOYSA-N
XLogP4.80
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

furan-2,5-dione;hexadecan-1-amine
CID 118418755
hexadecan-1-amine;propan-1-ol
CID 174670942
ethanol;octan-1-amine;hydrate
CID 174925866
dodecan-1-amine;hexan-1-ol
CID 90011077
nonan-1-amine;dihydrate
CID 174770026
octadecan-1-amine;hydrate
CID 158026408
hexan-1-amine;dihydrate
CID 174459608
ethane-1,2-diamine;furan-2,5-dione;tris(octadec-9-enoic acid);propane
CID 161292256
furan-2,5-dione;hexadec-1-ene
CID 87102971
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine?
The IUPAC name of ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine (CID 174655132) is ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine.
What is the SMILES notation for ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine?
The canonical SMILES for ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine is CCCCCCCCCCCCCCCCCCN.O=C1C=CC(=O)O1.OCCO.
What is the InChIKey of ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine?
The InChIKey is ZZVWMQKYHXRNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C4H2O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;5-3-1-2-4(6)7-3;3-1-2-4/h2-19H2,1H3;1-2H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine?
ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine has a molecular weight of 429.64 g/mol, XLogP of 4.80, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;furan-2,5-dione;octadecan-1-amine is sourced from PubChem (CID 174655132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).