acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate

C31H61NO4 — CID 174912776

IUPACacetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate
SMILESCC(=O)O.CCCC/C=C\CCCCCCCC.CCCC/C=C\CCCCCCCCOC(N)=O
InChIInChI=1S/C15H29NO2.C14H28.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15(16)17;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2(3)4/h5-6H,2-4,7-14H2,1H3,(H2,16,17);9,11H,3-8,10,12-14H2,1-2H3;1H3,(H,3,4)/b6-5-;11-9-;
InChIKeyPQOILQNFTHSHPJ-CZSDGIKRSA-N
MW511.83 g/mol
LogP10.13
Rot. Bonds22

About acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate

acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate (PubChem CID 174912776) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate.

Molecular Properties

Compound Nameacetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate
PubChem CID174912776
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Nameacetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate
SMILESCC(=O)O.CCCC/C=C\CCCCCCCC.CCCC/C=C\CCCCCCCCOC(N)=O
InChIInChI=1S/C15H29NO2.C14H28.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15(16)17;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2(3)4/h5-6H,2-4,7-14H2,1H3,(H2,16,17);9,11H,3-8,10,12-14H2,1-2H3;1H3,(H,3,4)/b6-5-;11-9-;
InChIKeyPQOILQNFTHSHPJ-CZSDGIKRSA-N
XLogP10.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadec-8-enyl acetate
CID 538136
[(Z)-tridec-8-enyl] acetate
CID 10014538
octadec-8-enyl acetate
CID 538134
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
octacosyl carbamate
CID 160925840
acetic acid;(E)-tetradec-7-ene
CID 174697247
[(Z)-dec-5-enyl] acetate
CID 5363513
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
(Z)-4-dodec-7-enoxy-4-oxobut-2-enoic acid
CID 156869813
carbamic acid;methane;(Z)-tetradec-5-ene
CID 174913616

Frequently Asked Questions

What is the IUPAC name of acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate?
The IUPAC name of acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate (CID 174912776) is acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate.
What is the SMILES notation for acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate?
The canonical SMILES for acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate is CC(=O)O.CCCC/C=C\CCCCCCCC.CCCC/C=C\CCCCCCCCOC(N)=O.
What is the InChIKey of acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate?
The InChIKey is PQOILQNFTHSHPJ-CZSDGIKRSA-N. The full InChI is InChI=1S/C15H29NO2.C14H28.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15(16)17;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2(3)4/h5-6H,2-4,7-14H2,1H3,(H2,16,17);9,11H,3-8,10,12-14H2,1-2H3;1H3,(H,3,4)/b6-5-;11-9-;.
What are the key properties of acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate?
acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate has a molecular weight of 511.83 g/mol, XLogP of 10.13, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(Z)-tetradec-5-ene;[(Z)-tetradec-9-enyl] carbamate is sourced from PubChem (CID 174912776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).