[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C23H44O3 — CID 177473200

IUPAC[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCCCCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-24)26-23(2,3)25-21/h18-19,21-22,24H,4-17,20H2,1-3H3/b19-18-/t21-,22-/m0/s1
InChIKeyHGHJVOQFXMJWKB-ORVBYRASSA-N
MW368.60 g/mol
LogP6.54
Rot. Bonds16

About [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 177473200) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID177473200
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCCCCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-24)26-23(2,3)25-21/h18-19,21-22,24H,4-17,20H2,1-3H3/b19-18-/t21-,22-/m0/s1
InChIKeyHGHJVOQFXMJWKB-ORVBYRASSA-N
XLogP6.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.54
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

(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 15283501
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10619567
[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 101368208
ethyl (E)-3-[(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]prop-2-enoate
CID 53354882
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181554
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 177473200) is [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CCCCCCCCCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is HGHJVOQFXMJWKB-ORVBYRASSA-N. The full InChI is InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-24)26-23(2,3)25-21/h18-19,21-22,24H,4-17,20H2,1-3H3/b19-18-/t21-,22-/m0/s1.
What are the key properties of [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 368.60 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 177473200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).