trideca-3,7,11-trien-2-yl hydrogen carbonate

C14H22O3 — CID 87612578

IUPACtrideca-3,7,11-trien-2-yl hydrogen carbonate
SMILESCC=CCCC=CCCC=CC(C)OC(=O)O
InChIInChI=1S/C14H22O3/c1-3-4-5-6-7-8-9-10-11-12-13(2)17-14(15)16/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,15,16)
InChIKeyCXMUKMRWPONVOQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.32
Rot. Bonds8

About trideca-3,7,11-trien-2-yl hydrogen carbonate

trideca-3,7,11-trien-2-yl hydrogen carbonate (PubChem CID 87612578) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is trideca-3,7,11-trien-2-yl hydrogen carbonate.

Molecular Properties

Compound Nametrideca-3,7,11-trien-2-yl hydrogen carbonate
PubChem CID87612578
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametrideca-3,7,11-trien-2-yl hydrogen carbonate
SMILESCC=CCCC=CCCC=CC(C)OC(=O)O
InChIInChI=1S/C14H22O3/c1-3-4-5-6-7-8-9-10-11-12-13(2)17-14(15)16/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,15,16)
InChIKeyCXMUKMRWPONVOQ-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trideca-3,7,11-trien-2-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4E,8E)-deca-4,8-dien-3-yl] 3-methyl-2-oxopentanoate
CID 166792468
(6E,10E)-2,3-dimethyldodeca-6,10-dienoic acid
CID 87710924
(2E,6Z,10E)-dodeca-2,6,10-triene
CID 12503721
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745
(2E,6E,10E,14E,18E,22E)-tetracosa-2,6,10,14,18,22-hexaene
CID 57417215
pent-3-enyl hydrogen carbonate
CID 54464820
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
acetic acid;2-methyldodeca-4,10-dien-3-ol
CID 173404041
methyl [(E)-oct-3-en-2-yl] carbonate
CID 14170336
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
[(E,2S)-oct-3-en-2-yl] but-2-ynoate
CID 102214690

Frequently Asked Questions

What is the IUPAC name of trideca-3,7,11-trien-2-yl hydrogen carbonate?
The IUPAC name of trideca-3,7,11-trien-2-yl hydrogen carbonate (CID 87612578) is trideca-3,7,11-trien-2-yl hydrogen carbonate.
What is the SMILES notation for trideca-3,7,11-trien-2-yl hydrogen carbonate?
The canonical SMILES for trideca-3,7,11-trien-2-yl hydrogen carbonate is CC=CCCC=CCCC=CC(C)OC(=O)O.
What is the InChIKey of trideca-3,7,11-trien-2-yl hydrogen carbonate?
The InChIKey is CXMUKMRWPONVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-5-6-7-8-9-10-11-12-13(2)17-14(15)16/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,15,16).
What are the key properties of trideca-3,7,11-trien-2-yl hydrogen carbonate?
trideca-3,7,11-trien-2-yl hydrogen carbonate has a molecular weight of 238.33 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideca-3,7,11-trien-2-yl hydrogen carbonate is sourced from PubChem (CID 87612578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).