[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol

C21H40O3 — CID 14542126

IUPAC[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCCC/C=C\CCCCCCCC1OCC(CO)O1
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-19-20(18-22)24-21/h9-10,20-22H,2-8,11-19H2,1H3/b10-9-
InChIKeyMFEIJHSKNDNTLA-KTKRTIGZSA-N
MW340.55 g/mol
LogP5.76
Rot. Bonds16

About [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol

[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 14542126) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol
PubChem CID14542126
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCCC/C=C\CCCCCCCC1OCC(CO)O1
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-19-20(18-22)24-21/h9-10,20-22H,2-8,11-19H2,1H3/b10-9-
InChIKeyMFEIJHSKNDNTLA-KTKRTIGZSA-N
XLogP5.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol (CID 14542126) is [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol is CCCCCCCC/C=C\CCCCCCCC1OCC(CO)O1.
What is the InChIKey of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is MFEIJHSKNDNTLA-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-19-20(18-22)24-21/h9-10,20-22H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 340.55 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 14542126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).