(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate

C20H34O7 — CID 88664603

IUPAC(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate
SMILESC=CC(=CCCCCC(CCC(O)CCCCCC)OC(=O)O)OC(=O)O
InChIInChI=1S/C20H34O7/c1-3-5-6-8-11-16(21)14-15-18(27-20(24)25)13-10-7-9-12-17(4-2)26-19(22)23/h4,12,16,18,21H,2-3,5-11,13-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyVKSQIZPYHASTLM-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.49
Rot. Bonds16

About (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate

(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate (PubChem CID 88664603) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate.

Molecular Properties

Compound Name(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate
PubChem CID88664603
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate
SMILESC=CC(=CCCCCC(CCC(O)CCCCCC)OC(=O)O)OC(=O)O
InChIInChI=1S/C20H34O7/c1-3-5-6-8-11-16(21)14-15-18(27-20(24)25)13-10-7-9-12-17(4-2)26-19(22)23/h4,12,16,18,21H,2-3,5-11,13-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyVKSQIZPYHASTLM-UHFFFAOYSA-N
XLogP5.49
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
[(3E)-icosa-1,3-dien-3-yl] acetate
CID 142750410
nonadecan-4-yl hydrogen carbonate
CID 87300318
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
(Z)-2-ethenyl-8-(3-hydroxynonyl)non-2-enedioic acid
CID 88664602
heptadecan-8-yl prop-2-enoate
CID 121420657

Frequently Asked Questions

What is the IUPAC name of (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate?
The IUPAC name of (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate (CID 88664603) is (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate.
What is the SMILES notation for (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate?
The canonical SMILES for (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate is C=CC(=CCCCCC(CCC(O)CCCCCC)OC(=O)O)OC(=O)O.
What is the InChIKey of (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate?
The InChIKey is VKSQIZPYHASTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7/c1-3-5-6-8-11-16(21)14-15-18(27-20(24)25)13-10-7-9-12-17(4-2)26-19(22)23/h4,12,16,18,21H,2-3,5-11,13-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate?
(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate has a molecular weight of 386.49 g/mol, XLogP of 5.49, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate is sourced from PubChem (CID 88664603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).