(4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane

C16H30O2 — CID 101415916

IUPAC(4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane
SMILESCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1CCCCC
InChIInChI=1S/C16H30O2/c1-5-7-9-11-13-15-14(12-10-8-6-2)17-16(3,4)18-15/h11,13-15H,5-10,12H2,1-4H3/b13-11+/t14-,15+/m0/s1
InChIKeyFRTNPXIXDUANFC-TZLBIFBXSA-N
MW254.41 g/mol
LogP4.83
Rot. Bonds8

About (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane

(4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane (PubChem CID 101415916) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane
PubChem CID101415916
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane
SMILESCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1CCCCC
InChIInChI=1S/C16H30O2/c1-5-7-9-11-13-15-14(12-10-8-6-2)17-16(3,4)18-15/h11,13-15H,5-10,12H2,1-4H3/b13-11+/t14-,15+/m0/s1
InChIKeyFRTNPXIXDUANFC-TZLBIFBXSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane (CID 101415916) is (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane is CCCC/C=C/[C@H]1OC(C)(C)O[C@H]1CCCCC.
What is the InChIKey of (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane?
The InChIKey is FRTNPXIXDUANFC-TZLBIFBXSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-7-9-11-13-15-14(12-10-8-6-2)17-16(3,4)18-15/h11,13-15H,5-10,12H2,1-4H3/b13-11+/t14-,15+/m0/s1.
What are the key properties of (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane?
(4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane has a molecular weight of 254.41 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(E)-hex-1-enyl]-2,2-dimethyl-5-pentyl-1,3-dioxolane is sourced from PubChem (CID 101415916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).