(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol

C23H46O3 — CID 58962259

IUPAC(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCO
InChIInChI=1S/C23H46O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(20(2)18-19-24)26-23(3,4)25-21/h20-22,24H,5-19H2,1-4H3/t20-,21?,22-/m0/s1
InChIKeyCBMPLXOQXIBPCK-NHNZYLEHSA-N
MW370.62 g/mol
LogP6.62
Rot. Bonds16

About (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol

(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol (PubChem CID 58962259) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
PubChem CID58962259
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCO
InChIInChI=1S/C23H46O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(20(2)18-19-24)26-23(3,4)25-21/h20-22,24H,5-19H2,1-4H3/t20-,21?,22-/m0/s1
InChIKeyCBMPLXOQXIBPCK-NHNZYLEHSA-N
XLogP6.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 53230768
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
2,2,2-trichloro-N-[(1R)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
CID 71812943
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol?
The IUPAC name of (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol (CID 58962259) is (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol.
What is the SMILES notation for (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol?
The canonical SMILES for (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol is CCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCO.
What is the InChIKey of (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol?
The InChIKey is CBMPLXOQXIBPCK-NHNZYLEHSA-N. The full InChI is InChI=1S/C23H46O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(20(2)18-19-24)26-23(3,4)25-21/h20-22,24H,5-19H2,1-4H3/t20-,21?,22-/m0/s1.
What are the key properties of (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol?
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol has a molecular weight of 370.62 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol is sourced from PubChem (CID 58962259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).