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

C24H46O3 — CID 25170830

IUPAC(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
SMILESCCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)CC
InChIInChI=1S/C24H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-23(20-19-21(25)6-2)27-24(3,4)26-22/h19-23,25H,5-18H2,1-4H3/b20-19+/t21-,22-,23-/m0/s1
InChIKeyKSXLLUZPKIGGNV-NODGRVKSSA-N
MW382.63 g/mol
LogP6.92
Rot. Bonds16

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

(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol (PubChem CID 25170830) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
PubChem CID25170830
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
SMILESCCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)CC
InChIInChI=1S/C24H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-23(20-19-21(25)6-2)27-24(3,4)26-22/h19-23,25H,5-18H2,1-4H3/b20-19+/t21-,22-,23-/m0/s1
InChIKeyKSXLLUZPKIGGNV-NODGRVKSSA-N
XLogP6.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.92
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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Related Compounds

methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155000484
(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 11449729
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The IUPAC name of (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol (CID 25170830) is (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The canonical SMILES for (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol is CCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)CC.
What is the InChIKey of (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The InChIKey is KSXLLUZPKIGGNV-NODGRVKSSA-N. The full InChI is InChI=1S/C24H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-23(20-19-21(25)6-2)27-24(3,4)26-22/h19-23,25H,5-18H2,1-4H3/b20-19+/t21-,22-,23-/m0/s1.
What are the key properties of (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol has a molecular weight of 382.63 g/mol, XLogP of 6.92, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol is sourced from PubChem (CID 25170830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).