(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane

C10H19BrO3 — CID 118624680

IUPAC(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](COCCCCBr)O1
InChIInChI=1S/C10H19BrO3/c1-10(2)13-8-9(14-10)7-12-6-4-3-5-11/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyUZRVVXJCSJTXDA-VIFPVBQESA-N
MW267.16 g/mol
LogP2.33
Rot. Bonds6

About (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane

(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 118624680) has the molecular formula C10H19BrO3 and a molecular weight of 267.16 g/mol. Its IUPAC name is (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID118624680
Molecular FormulaC10H19BrO3
Molecular Weight267.16 g/mol
Exact Mass266.05
IUPAC Name(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](COCCCCBr)O1
InChIInChI=1S/C10H19BrO3/c1-10(2)13-8-9(14-10)7-12-6-4-3-5-11/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyUZRVVXJCSJTXDA-VIFPVBQESA-N
XLogP2.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
(4R)-4-(8-bromooctyl)-2,2-dimethyl-1,3-dioxolane
CID 15540488
4-(5-bromopentyl)-2,2-dimethyl-1,3-dioxolane
CID 13151642
4-(cyclopropylmethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 146450833
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302
2,2-dimethyl-4-(2-propan-2-yloxyethoxymethyl)-1,3-dioxolane
CID 59660808
(4R)-2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
CID 102409102
4-(2-ethenoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 102197392
4-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolane;2-(propoxymethyl)oxirane
CID 91584937
1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol
CID 163485997

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane (CID 118624680) is (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H](COCCCCBr)O1.
What is the InChIKey of (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is UZRVVXJCSJTXDA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19BrO3/c1-10(2)13-8-9(14-10)7-12-6-4-3-5-11/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane?
(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 267.16 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 118624680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).