N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide

C31H61NO3 — CID 59040509

IUPACN-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H61NO3/c1-5-7-9-11-13-14-15-16-18-20-22-24-30(33)32-28(23-21-19-17-12-10-8-6-2)25-26-29-27-34-31(3,4)35-29/h28-29H,5-27H2,1-4H3,(H,32,33)/t28?,29-/m0/s1
InChIKeyMHPGXCQTGLCEHI-XIJSCUBXSA-N
MW495.83 g/mol
LogP9.24
Rot. Bonds24

About N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide

N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide (PubChem CID 59040509) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide.

Molecular Properties

Compound NameN-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide
PubChem CID59040509
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC NameN-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@H]1COC(C)(C)O1
InChIInChI=1S/C31H61NO3/c1-5-7-9-11-13-14-15-16-18-20-22-24-30(33)32-28(23-21-19-17-12-10-8-6-2)25-26-29-27-34-31(3,4)35-29/h28-29H,5-27H2,1-4H3,(H,32,33)/t28?,29-/m0/s1
InChIKeyMHPGXCQTGLCEHI-XIJSCUBXSA-N
XLogP9.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 59.24
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

4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide
CID 125469875
N-pentan-3-yldocosanamide
CID 123339332
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
2-amino-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]hexanamide
CID 113357238
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
CID 14705447

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide?
The IUPAC name of N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide (CID 59040509) is N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide.
What is the SMILES notation for N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide?
The canonical SMILES for N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide?
The InChIKey is MHPGXCQTGLCEHI-XIJSCUBXSA-N. The full InChI is InChI=1S/C31H61NO3/c1-5-7-9-11-13-14-15-16-18-20-22-24-30(33)32-28(23-21-19-17-12-10-8-6-2)25-26-29-27-34-31(3,4)35-29/h28-29H,5-27H2,1-4H3,(H,32,33)/t28?,29-/m0/s1.
What are the key properties of N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide?
N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide has a molecular weight of 495.83 g/mol, XLogP of 9.24, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide is sourced from PubChem (CID 59040509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).